β-Alanine, N-[(2S)-2-[[glycyl-(3R)-3-methyl-L-prolyl-L-valyl]amino]-1-imino-3,3-dimethylbutyl]-3-methyl-L-valyl-(βS)-β-methyl-L-phenylalanyl-3-(2-thiazolyl)-, methyl ester, cyclic (1→1′)-imine, (3R)-

CAS Registry Number®

15005-62-6
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CAS Name

β-Alanine, N-[(2S)-2-[[glycyl-(3R)-3-methyl-L-prolyl-L-valyl]amino]-1-imino-3,3-dimethylbutyl]-3-methyl-L-valyl-(βS)-β-methyl-L-phenylalanyl-3-(2-thiazolyl)-, methyl ester, cyclic (1→1′)-imine, (3R)-

Molecular Formula

C42H62N8O7S

Molecular Mass

823.06

Cite this Page

β-Alanine, N-[(2S)-2-[[glycyl-(3R)-3-methyl-L-prolyl-L-valyl]amino]-1-imino-3,3-dimethylbutyl]-3-methyl-L-valyl-(βS)-β-methyl-L-phenylalanyl-3-(2-thiazolyl)-, methyl ester, cyclic (1→1′)-imine, (3R)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=15005-62-6 (retrieved 2024-04-24) (CAS RN: 15005-62-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1

InChIKey

InChIKey=KSIZLOPUXFSFNR-XZNJZDOZSA-N

SMILES

O=C1[C@]2(N(C(=O)CN=C(N[C@H](C(N[C@@H]([C@@H](C)C3=CC=CC=C3)C(N[C@H](CC(OC)=O)C4=NC=CS4)=O)=O)C(C)(C)C)[C@H]([C@](C)(C)C)NC(=O)[C@H]([C@@H](C)C)N1)CC[C@H]2C)[H]

Canonical SMILES

O=C(OC)CC(NC(=O)C(NC(=O)C(NC1=NCC(=O)N2CCC(C)C2C(=O)NC(C(=O)NC1C(C)(C)C)C(C)C)C(C)(C)C)C(C=3C=CC=CC3)C)C4=NC=CS4

Other Names for this Substance

  • β-Alanine, N-[(2S)-2-[[glycyl-(3R)-3-methyl-L-prolyl-L-valyl]amino]-1-imino-3,3-dimethylbutyl]-3-methyl-L-valyl-(βS)-β-methyl-L-phenylalanyl-3-(2-thiazolyl)-, methyl ester, cyclic (1→1′)-imine, (3R)-
  • Bottromycin A2
  • Bottromycic A2 acid, methyl ester
  • Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine, cyclic peptide deriv.
  • I 337B

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Deleted or Replaced CAS Registry Numbers

11027-17-1

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