(4S)-4-azanyl-5-[[(3S,6S,9S,12S,18S)-6-(4-azanylbutyl)-18-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-9-(carboxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentakis(oxidanylidene)-1,4,7,10,14-pentazacyclooctadec-13-en-12-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-azanyl-5-[[(3S,6S,9S,12S,18S)-6-(4-azanylbutyl)-18-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-9-(carboxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentakis(oxidanylidene)-1,4,7,10,14-pentazacyclooctadec-13-en-12-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-9-(carboxymethyl)-18-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacyclooctadec-13-en-12-yl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-9-(carboxymethyl)-18-[[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacyclooctadec-13-en-12-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-9-(carboxymethyl)-18-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]carbamoyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacyclooctadec-13-en-12-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-9-(carboxymethyl)-18-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,15-pentaketo-1,4,7,10,14-pentazacyclooctadec-13-en-12-yl]amino]-5-keto-valeric acid Formula: C37H50N10O14 MolecularWeight: 858.8515

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N=CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NC(CO)C(=O)O)CC2=CNC3=CC=CC=C32)CCCCN)CC(=O)O)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

C1CC(=O)N=C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CO)C(=O)O)CC2=CNC3=CC=CC=C32)CCCCN)CC(=O)O)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C37H50N10O14/c38-12-4-3-7-22-32(55)44-24(13-18-15-40-21-6-2-1-5-19(18)21)34(57)43-23(33(56)47-27(17-48)37(60)61)9-10-28(49)41-16-26(46-31(54)20(39)8-11-29(50)51)36(59)45-25(14-30(52)53)35(58)42-22/h1-2,5-6,15-16,20,22-27,40,48H,3-4,7-14,17,38-39H2,(H,42,58)(H,43,57)(H,44,55)(H,45,59)(H,46,54)(H,47,56)(H,50,51)(H,52,53)(H,60,61)/t20-,22-,23-,24-,25-,26-,27-/m0/s1