1,14-Dimethyl (3S,8S,9S,12S)-3-(1,1-dimethylethyl)-12-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate

CAS Registry Number®

1092540-51-6

CAS Name

1,14-Dimethyl (3S,8S,9S,12S)-3-(1,1-dimethylethyl)-12-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate

Molecular Formula

C38H43D9N6O7

Cite this Page

1,14-Dimethyl (3S,8S,9S,12S)-3-(1,1-dimethylethyl)-12-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1092540-51-6 (retrieved 2024-11-24) (CAS RN: 1092540-51-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1/i1D3,2D3,3D3

InChIKey

InChIKey=AXRYRYVKAWYZBR-HMLRVIJPSA-N

SMILES

N(CC1=CC=C(C=C1)C2=CC=CC=N2)(C[C@@H]([C@H](CC3=CC=CC=C3)NC([C@@H](NC(OC)=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])=O)O)NC([C@@H](NC(OC)=O)[C@@](C)(C)C)=O

Canonical SMILES

O=C(OC)NC(C(=O)NN(CC=1C=CC(=CC1)C2=NC=CC=C2)CC(O)C(NC(=O)C(NC(=O)OC)C(C)(C)C)CC=3C=CC=CC3)C(C)(C)C

Other Names for this Substance

  • 2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-12-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
  • 1,14-Dimethyl (3S,8S,9S,12S)-3-(1,1-dimethylethyl)-12-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate

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