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H-Val-Asp-Cys-Ser-Gly-Ala-Cys-Ser-Pro-Phe-Glu-Val-Pro-Pro-Cys-Gly-Ser-Arg-Asp-Cys-Arg-Cys-Ile-Pro-Ile-Gly-Leu-Val-Val-Gly-Phe-Cys-Ile-Tyr-Pro-Thr-Gly-OH

PubChem CID: 155520819

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Compound Synonyms CHEMBL4449517
Topological Polar Surface Area 1410.0
Hydrogen Bond Donor Count 53.0
Heavy Atom Count 263.0
Isotope Atom Count 0.0
Molecular Complexity 9040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 36.0
Iupac Name (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S,3S)-1-[(2S)-2-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -7.2
Molecular Formula C165H257N43O49S6
Prediction Swissadme 0.0
Inchi Key PIGUBSCMHDOFOS-CUXBNDPISA-N
Fcsp3 0.6363636363636364
Logs -0.167
Rotatable Bond Count 113.0
Logd 1.391
Compound Name H-Val-Asp-Cys-Ser-Gly-Ala-Cys-Ser-Pro-Phe-Glu-Val-Pro-Pro-Cys-Gly-Ser-Arg-Asp-Cys-Arg-Cys-Ile-Pro-Ile-Gly-Leu-Val-Val-Gly-Phe-Cys-Ile-Tyr-Pro-Thr-Gly-OH
Prediction Hob Swissadme 0.0
Exact Mass 3817.73
Formal Charge 0.0
Monoisotopic Mass 3816.73
Hydrogen Bond Acceptor Count 58.0
Molecular Weight 3819.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 36.0
Total Bond Stereocenter Count 0.0
Esol -21.59230138783261
Inchi InChI=1S/C165H257N43O49S6/c1-19-84(14)128(155(249)176-68-117(215)179-96(59-79(4)5)142(236)197-126(82(10)11)157(251)198-125(81(8)9)154(248)175-67-118(216)180-97(60-89-35-24-22-25-36-89)138(232)195-109(77-262)147(241)200-129(85(15)20-2)158(252)188-101(62-91-46-48-92(213)49-47-91)159(253)204-54-31-43-113(204)152(246)203-131(88(18)212)156(250)177-69-123(224)225)201-151(245)114-44-33-57-207(114)163(257)130(86(16)21-3)202-148(242)110(78-263)192-136(230)94(40-29-53-172-165(169)170)183-144(238)107(75-260)193-140(234)99(63-121(220)221)185-135(229)93(39-28-52-171-164(167)168)182-143(237)103(71-210)181-119(217)66-174-134(228)105(73-258)196-150(244)112-42-32-56-206(112)161(255)115-45-34-58-208(115)162(256)127(83(12)13)199-137(231)95(50-51-120(218)219)184-139(233)98(61-90-37-26-23-27-38-90)186-149(243)111-41-30-55-205(111)160(254)104(72-211)190-146(240)106(74-259)191-132(226)87(17)178-116(214)65-173-133(227)102(70-209)189-145(239)108(76-261)194-141(235)100(64-122(222)223)187-153(247)124(166)80(6)7/h22-27,35-38,46-49,79-88,93-115,124-131,209-213,258-263H,19-21,28-34,39-45,50-78,166H2,1-18H3,(H,173,227)(H,174,228)(H,175,248)(H,176,249)(H,177,250)(H,178,214)(H,179,215)(H,180,216)(H,181,217)(H,182,237)(H,183,238)(H,184,233)(H,185,229)(H,186,243)(H,187,247)(H,188,252)(H,189,239)(H,190,240)(H,191,226)(H,192,230)(H,193,234)(H,194,235)(H,195,232)(H,196,244)(H,197,236)(H,198,251)(H,199,231)(H,200,241)(H,201,245)(H,202,242)(H,203,246)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,167,168,171)(H4,169,170,172)/t84-,85-,86-,87-,88+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,124-,125-,126-,127-,128-,129-,130-,131-/m0/s1
Smiles CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N
Nring 8.0
Defined Bond Stereocenter Count 0.0

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