(4S)-4-azanyl-5-[[(3S,6S,9S,12S,15S,16Z)-9-(4-azanylbutyl)-3-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-12-(carboxymethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,18-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclooctadec-16-en-15-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-azanyl-5-[[(3S,6S,9S,12S,15S,16Z)-9-(4-azanylbutyl)-3-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-12-(carboxymethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,18-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclooctadec-16-en-15-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S,16Z)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-15-yl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S,16Z)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-15-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S,16Z)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]carbamoyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-15-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S,16Z)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,18-pentaketo-1,4,7,10,13-pentazacyclooctadec-16-en-15-yl]amino]-5-keto-valeric acid Formula: C37H50N10O14 MolecularWeight: 858.8515

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C=CC(=O)N1)NC(=O)C(CCC(=O)O)N)CC(=O)O)CCCCN)CC2=CNC3=CC=CC=C32)C(=O)NC(CO)C(=O)O

Isomeric SMILES

C1[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](/C=C\C(=O)N1)NC(=O)[C@H](CCC(=O)O)N)CC(=O)O)CCCCN)CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)O

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)46-26(36(59)47-27(17-48)37(60)61)16-41-28(49)10-9-23(42-31(54)20(39)8-11-29(50)51)33(56)45-25(14-30(52)53)35(58)43-22/h1-2,5-6,9-10,15,20,22-27,40,48H,3-4,7-8,11-14,16-17,38-39H2,(H,41,49)(H,42,54)(H,43,58)(H,44,55)(H,45,56)(H,46,57)(H,47,59)(H,50,51)(H,52,53)(H,60,61)/b10-9-/t20-,22-,23-,24-,25-,26-,27-/m0/s1