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Substance Name: 2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-
RN: 198904-22-2
InChIKey: VYMKRRDHEOUFPR-YDPTYEFTSA-N

Molecular Formula

  • C36-H48-N6-O7

Molecular Weight

  • 676.8102
 
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Names and Synonyms

Synonym

  • 1-(4-(Pyridin-2-yl)-phenyl)-4(S)-hydroxy-5(S)-2,5-bis(N-(N-methoxycarbonyl-(L)-valyl)amino)-6-phenyl-2-azahexane

Systematic Name

  • 2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-

Registry Numbers

CAS Registry Number

  • 198904-22-2

System Generated Number

  • 0198904222

Structure Descriptors

InChI

1S/C36H48N6O7/c1-23(2)31(39-35(46)48-5)33(44)38-29(20-25-12-8-7-9-13-25)30(43)22-42(41-34(45)32(24(3)4)40-36(47)49-6)21-26-15-17-27(18-16-26)28-14-10-11-19-37-28/h7-19,23-24,29-32,43H,20-22H2,1-6H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t29-,30-,31-,32-/m0/s1

InChIKey

VYMKRRDHEOUFPR-YDPTYEFTSA-N

Smiles

CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC