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H-Thr-Cys-Asp-Asp-Pro-Arg-Phe-Gln-Asp-Ser-Ser-Ser-Ser-Lys-Ala-Pro-Pro-Pro-Ser-Leu-Pro-Ser-Pro-Ser-Arg-Leu-Pro-Gly-Pro-Ser-Asp-Thr-Pro-Ile-Leu-Pro-Gln-OH

PubChem CID: 16135549

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Compound Synonyms FC109957, Chorionic Gonadotropin-b (109-145) (human), 72979-70-5
Topological Polar Surface Area 1610.0
Hydrogen Bond Donor Count 52.0
Heavy Atom Count 272.0
Isotope Atom Count 0.0
Molecular Complexity 9670.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 39.0
Iupac Name (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -22.3
Molecular Formula C167H264N46O58S
Prediction Swissadme 0.0
Inchi Key QUDMBHHVTODOHM-YXBYCKOISA-N
Fcsp3 0.6946107784431138
Logs 1.157
Rotatable Bond Count 112.0
Logd -3.625
Compound Name H-Thr-Cys-Asp-Asp-Pro-Arg-Phe-Gln-Asp-Ser-Ser-Ser-Ser-Lys-Ala-Pro-Pro-Pro-Ser-Leu-Pro-Ser-Pro-Ser-Arg-Leu-Pro-Gly-Pro-Ser-Asp-Thr-Pro-Ile-Leu-Pro-Gln-OH
Prediction Hob Swissadme 0.0
Exact Mass 3874.89
Formal Charge 0.0
Monoisotopic Mass 3873.88
Hydrogen Bond Acceptor Count 63.0
Molecular Weight 3876.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 0.0
Esol -11.395759529411656
Inchi InChI=1S/C167H264N46O58S/c1-12-83(8)128(155(260)192-99(64-82(6)7)159(264)206-54-23-38-113(206)149(254)184-92(165(270)271)46-48-121(170)225)202-153(258)117-42-27-59-211(117)164(269)129(86(11)223)203-137(242)96(68-125(231)232)187-140(245)106(76-219)197-147(252)111-36-20-52-204(111)122(226)70-178-146(251)110-35-21-53-205(110)157(262)97(62-80(2)3)189-132(237)89(33-18-50-176-166(172)173)181-139(244)105(75-218)198-150(255)114-39-25-57-209(114)161(266)108(78-221)200-152(257)115-40-24-55-207(115)158(263)98(63-81(4)5)190-141(246)107(77-220)199-151(256)116-41-26-58-210(116)162(267)119-44-29-61-213(119)163(268)118-43-28-60-212(118)156(261)84(9)179-130(235)88(32-16-17-49-168)180-138(243)101(71-214)194-143(248)103(73-216)196-144(249)104(74-217)195-142(247)102(72-215)193-136(241)95(67-124(229)230)186-133(238)91(45-47-120(169)224)182-134(239)93(65-87-30-14-13-15-31-87)185-131(236)90(34-19-51-177-167(174)175)183-148(253)112-37-22-56-208(112)160(265)100(69-126(233)234)191-135(240)94(66-123(227)228)188-145(250)109(79-272)201-154(259)127(171)85(10)222/h13-15,30-31,80-86,88-119,127-129,214-223,272H,12,16-29,32-79,168,171H2,1-11H3,(H2,169,224)(H2,170,225)(H,178,251)(H,179,235)(H,180,243)(H,181,244)(H,182,239)(H,183,253)(H,184,254)(H,185,236)(H,186,238)(H,187,245)(H,188,250)(H,189,237)(H,190,246)(H,191,240)(H,192,260)(H,193,241)(H,194,248)(H,195,247)(H,196,249)(H,197,252)(H,198,255)(H,199,256)(H,200,257)(H,201,259)(H,202,258)(H,203,242)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,270,271)(H4,172,173,176)(H4,174,175,177)/t83-,84-,85+,86+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-/m0/s1
Smiles CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N
Nring 11.0
Defined Bond Stereocenter Count 0.0

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