(3S,6S,12R)-12-Amino-4-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]-3-(2-Methylpropyl)-6-(Phenylmethyl)-1,4,7,10-Tetrazacyclotetradecane-2,5,8,11-Tetrone
[CAS# 77171-72-3]

Identification

• Name: (3S,6S,12R)-12-Amino-4-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]-3-(2-Methylpropyl)-6-(Phenylmethyl)-1,4,7,10-Tetrazacyclotetradecane-2,5,8,11-Tetrone
• Synonyms: (3S,6S,12R)-12-Amino-4-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]-3-Isobutyl-6-(Phenylmethyl)-1,4,7,10-Tetrazacyclotetradecane-2,5,8,11-Tetrone; (3S,6S,12R)-12-Amino-4-[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]-3-Isobutyl-6-(Phenylmethyl)-1,4,7,10-Tetrazacyclotetradecane-2,5,8,11-Tetrone; (3S,6S,12R)-12-Amino-4-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]-6-(Benzyl)-3-Isobutyl-1,4,7,10-Tetrazacyclotetradecane-2,5,8,11-Diquinone
• Molecular Formula: C₃₀H₄₀N₆O₆
• Molecular Weight: 580.68
• CAS Registry Number: 77171-72-3
• SMILES: [C@H]1(N(C(=O)[C@@H](NC(=O)CNC(=O)[C@H](N)CCNC1=O)CC2=CC=CC=C2)C(=O)[C@@H](N)CC3=CC=C(O)C=C3)CC(C)C
• InChI: 1S/C30H40N6O6/c1-18(2)14-25-28(40)33-13-12-22(31)27(39)34-17-26(38)35-24(16-19-6-4-3-5-7-19)30(42)36(25)29(41)23(32)15-20-8-10-21(37)11-9-20/h3-11,18,22-25,37H,12-17,31-32H2,1-2H3,(H,33,40)(H,34,39)(H,35,38)/t22-,23+,24+,25+/m1/s1
• InChIKey: RENGGPKMSRKEQC-ROHNOIKCSA-N