edratide Report issue

Biologics Peptide Experimental
AACT ChEMBL MeSH PubChem

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Chemistry

Mol. Mass

2307.6

ALogP

Missing data

Rule of 5

Missing data

Rule of 3

Missing data
Details
  • SMILES: CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)CC
  • InChIKey: ZKGHZWHJOPXFIK-KMICFFLZSA-N
    InChI=1S/C112H151N27O27/c1-6-60(4)95(108(163)124-59-94(150)151)136-105(160)85(52-66-56-121-75-25-14-11-22-71(66)75)134-101(156)79(40-43-93(148)149)129-100(155)78(39-42-92(146)147)126-90(144)57-122-97(152)76(26-15-16-44-113)125-91(145)58-123-107(162)86-28-18-46-138(86)111(166)87-29-19-47-139(87)110(165)80(38-41-88(115)142)131-99(154)77(27-17-45-118-112(116)117)130-109(164)96(61(5)7-2)137-106(161)84(51-65-55-120-74-24-13-10-21-70(65)74)133-98(153)72(8-3)128-104(159)83(50-64-54-119-73-23-12-9-20-69(64)73)135-103(158)82(49-63-32-36-68(141)37-33-63)132-102(157)81(127-89(143)53-114)48-62-30-34-67(140)35-31-62/h9-14,20-25,30-37,54-56,60-61,72,76-87,95-96,119-121,140-141H,6-8,15-19,26-29,38-53,57-59,113-114H2,1-5H3,(H2,115,142)(H,122,152)(H,123,162)(H,124,163)(H,125,145)(H,126,144)(H,127,143)(H,128,159)(H,129,155)(H,130,164)(H,131,154)(H,132,157)(H,133,153)(H,134,156)(H,135,158)(H,136,160)(H,137,161)(H,146,147)(H,148,149)(H,150,151)(H4,116,117,118)/t60-,61-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-,96-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL2107743   ChEMBL
edratide

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