(4S)-4-azanyl-5-[[(3S,6S,9S,12S,15S)-9-(4-azanylbutyl)-3-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-12-(carboxymethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentakis(oxidanylidene)-1,4,7,10,13-pentazacycloheptadec-15-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-azanyl-5-[[(3S,6S,9S,12S,15S)-9-(4-azanylbutyl)-3-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]-12-(carboxymethyl)-6-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentakis(oxidanylidene)-1,4,7,10,13-pentazacycloheptadec-15-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13-pentazacycloheptadec-15-yl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13-pentazacycloheptadec-15-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]carbamoyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,4,7,10,13-pentazacycloheptadec-15-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-amino-5-[[(3S,6S,9S,12S,15S)-9-(4-aminobutyl)-12-(carboxymethyl)-3-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaketo-1,4,7,10,13-pentazacycloheptadec-15-yl]amino]-5-keto-valeric acid Formula: C36H50N10O14 MolecularWeight: 846.8408

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CNC1=O)C(=O)NC(CO)C(=O)O)CC2=CNC3=CC=CC=C32)CCCCN)CC(=O)O)NC(=O)C(CCC(=O)O)N

Isomeric SMILES

C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC1=O)C(=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/C36H50N10O14/c37-10-4-3-7-21-31(54)43-22(11-17-14-39-20-6-2-1-5-18(17)20)32(55)45-25(35(58)46-26(16-47)36(59)60)15-40-27(48)12-23(42-30(53)19(38)8-9-28(49)50)33(56)44-24(13-29(51)52)34(57)41-21/h1-2,5-6,14,19,21-26,39,47H,3-4,7-13,15-16,37-38H2,(H,40,48)(H,41,57)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,58)(H,49,50)(H,51,52)(H,59,60)/t19-,21-,22-,23-,24-,25-,26-/m0/s1