(2S)-2,4-Diamino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-15-Benzyl-3-(1-Hydroxyethyl)-12-(2-Methylpropyl)-2,5,8,11,14,17,20-Heptaoxo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide sulfate
[CAS# 142563-39-1]

Identification

• Name: (2S)-2,4-Diamino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-15-Benzyl-3-(1-Hydroxyethyl)-12-(2-Methylpropyl)-2,5,8,11,14,17,20-Heptaoxo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide sulfate
• Synonyms: (2S)-2,4-Diamino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-15-Benzyl-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide; Sulfuric Acid; (2S)-2,4-Diamino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-15-Benzyl-3-(1-Hydroxyethyl)-12-Isobutyl-2,5,8,11,14,17,20-Heptaketo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butyramide; Sulfuric Acid; (2S)-2,4-Diamino-N-[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-12-(2-Methylpropyl)-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Butanamide; Sulfuric Acid
• Molecular Formula: C₃₉H₆₉N₁₃O₁₃S
• Molecular Weight: 960.11
• CAS Registry Number: 142563-39-1
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCN)CCNC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@H](O)C.O=[S](=O)(O)O
• InChI: 1S/C39H67N13O9.H2O4S/c1-21(2)19-29-37(59)49-25(10-15-41)33(55)48-27(12-17-43)36(58)52-31(22(3)53)39(61)45-18-13-28(46-32(54)24(44)9-14-40)35(57)47-26(11-16-42)34(56)51-30(38(60)50-29)20-23-7-5-4-6-8-23;1-5(2,3)4/h4-8,21-22,24-31,53H,9-20,40-44H2,1-3H3,(H,45,61)(H,46,54)(H,47,57)(H,48,55)(H,49,59)(H,50,60)(H,51,56)(H,52,58);(H2,1,2,3,4)/t22-,24+,25+,26+,27+,28+,29+,30-,31+;/m1./s1
• InChIKey: UMTAIVDIVJJTAV-NEOBPPNMSA-N