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H-Cys(1)-Thr-Pro-Ser-Gly-Thr-Ile-Cys(2)-Ser-Pro-Glu-Ala-Pro-Glu-Gln-Cys(3)-Cys(1)-Ser-Asn-Ser-Cys(2)-Val-Pro-His-Gln-Trp-Leu-Arg-Ile-Phe-Val-Cys(3)-Ala-OH

PubChem CID: 162673475

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Compound Synonyms CHEMBL4796244, BDBM50554438
Topological Polar Surface Area 1540.0
Hydrogen Bond Donor Count 46.0
Heavy Atom Count 245.0
Isotope Atom Count 0.0
Molecular Complexity 8510.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 36.0
Iupac Name (2S)-2-[[(1R,1aS,4S,7aS,10S,10aS,13S,16S,22S,25S,28S,31R,36R,39S,42S,45S,48S,51S,54S,57S,60S,63S,69S,72R,75S,78S,81S,84R,89R,92S,98S)-89-amino-78-(2-amino-2-oxoethyl)-28,57-bis(3-amino-3-oxopropyl)-42-benzyl-10a,45-bis[(2S)-butan-2-yl]-48-(3-carbamimidamidopropyl)-13,25-bis(2-carboxyethyl)-7a,92-bis[(1R)-1-hydroxyethyl]-1a,4,75,81-tetrakis(hydroxymethyl)-60-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-16-methyl-51-(2-methylpropyl)-2,2a,5,5a,8a,11,11a,14,17,18a,23,26,29,38,41,44,47,50,53,56,59,62,68,71,74,77,80,83,90,93,99-hentriacontaoxo-39,69-di(propan-2-yl)-14a,15a,33,34,86,87-hexathia-a,3,3a,6,6a,9a,12,12a,15,17a,18,24,27,30,37,40,43,46,49,52,55,58,61,67,70,73,76,79,82,91,94-hentriacontazaheptacyclo[70.40.4.231,84.06,10.018,22.063,67.094,98]octadecahectane-36-carbonyl]amino]propanoic acid
Prediction Hob 0.0
Target Id NPT1591
Xlogp -10.0
Molecular Formula C150H226N42O47S6
Prediction Swissadme 0.0
Inchi Key VORQNLHEKKTSGM-RAHDMFITSA-N
Fcsp3 0.6266666666666667
Logs -3.13
Rotatable Bond Count 42.0
Logd 2.749
Compound Name H-Cys(1)-Thr-Pro-Ser-Gly-Thr-Ile-Cys(2)-Ser-Pro-Glu-Ala-Pro-Glu-Gln-Cys(3)-Cys(1)-Ser-Asn-Ser-Cys(2)-Val-Pro-His-Gln-Trp-Leu-Arg-Ile-Phe-Val-Cys(3)-Ala-OH
Prediction Hob Swissadme 0.0
Exact Mass 3560.49
Formal Charge 0.0
Monoisotopic Mass 3559.49
Hydrogen Bond Acceptor Count 56.0
Molecular Weight 3562.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 36.0
Total Bond Stereocenter Count 0.0
Esol -20.196271563265206
Inchi InChI=1S/C150H226N42O47S6/c1-15-71(9)114-142(231)173-89(50-77-27-18-17-19-28-77)129(218)184-112(69(5)6)141(230)181-97(132(221)163-74(12)149(238)239)62-242-243-64-99-135(224)180-98-63-241-240-61-81(151)118(207)188-117(76(14)198)148(237)192-48-26-35-105(192)140(229)176-93(57-193)119(208)160-56-109(202)183-116(75(13)197)144(233)187-115(72(10)16-2)143(232)182-100(134(223)177-96(60-196)146(235)190-46-24-33-103(190)138(227)167-86(38-42-110(203)204)120(209)162-73(11)145(234)189-45-23-32-102(189)137(226)168-87(39-43-111(205)206)121(210)165-85(123(212)178-99)37-41-107(153)200)65-244-245-66-101(179-131(220)95(59-195)174-128(217)92(53-108(154)201)171-130(219)94(58-194)175-133(98)222)136(225)185-113(70(7)8)147(236)191-47-25-34-104(191)139(228)172-91(52-79-55-157-67-161-79)127(216)166-84(36-40-106(152)199)122(211)170-90(51-78-54-159-82-30-21-20-29-80(78)82)126(215)169-88(49-68(3)4)125(214)164-83(124(213)186-114)31-22-44-158-150(155)156/h17-21,27-30,54-55,67-76,81,83-105,112-117,159,193-198H,15-16,22-26,31-53,56-66,151H2,1-14H3,(H2,152,199)(H2,153,200)(H2,154,201)(H,157,161)(H,160,208)(H,162,209)(H,163,221)(H,164,214)(H,165,210)(H,166,216)(H,167,227)(H,168,226)(H,169,215)(H,170,211)(H,171,219)(H,172,228)(H,173,231)(H,174,217)(H,175,222)(H,176,229)(H,177,223)(H,178,212)(H,179,220)(H,180,224)(H,181,230)(H,182,232)(H,183,202)(H,184,218)(H,185,225)(H,186,213)(H,187,233)(H,188,207)(H,203,204)(H,205,206)(H,238,239)(H4,155,156,158)/t71-,72-,73-,74-,75+,76+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-,116-,117-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(C)C)CC6=CNC7=CC=CC=C76)CCC(=O)N)CC8=CNC=N8)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CO)CC(=O)N)CO)C(=O)N[C@H](C(=O)N9CCC[C@H]9C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCC(=O)N)CCC(=O)O)C)CCC(=O)O)CO)[C@@H](C)CC)[C@@H](C)O)CO)[C@@H](C)O)N)C(=O)N[C@@H](C)C(=O)O)C(C)C)CC1=CC=CC=C1
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
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