(3S,6S,7S,9as,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] (Q27451275)

CHEMBL2204581 (English)

19 October 2016

chemical formula

C₆₄H₈₈N₁₄O₈

1 reference

CHEMBL2204581 (English)

19 October 2016

canonical SMILES

CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CN(N=N4)CCCCC5=CC=C(C=C5)CCCCN6C=C(N=N6)C(C7=CC=CC=C7)NC(=O)C8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)NC

1 reference

CHEMBL2204581 (English)

19 October 2016

isomeric SMILES

CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](C3=CC=CC=C3)C4=CN(N=N4)CCCCC5=CC=C(C=C5)CCCCN6C=C(N=N6)[C@H](C7=CC=CC=C7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC

1 reference

CHEMBL2204581 (English)

InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1

19 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

XKEIDWZKJDOBEL-OKDMWEIPSA-N

1 reference

CHEMBL2204581 (English)

19 October 2016

1 reference

(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(1,4-Phenylenebis{4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-p (English)

19 October 2016

2 references