(4R,7S,10S,13S,16S,19R)-10-(4-azanylbutyl)-19-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: (4R,7S,10S,13S,16S,19R)-10-(4-azanylbutyl)-19-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C45H58N10O8S2 MolecularWeight: 931.13422

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)N)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N)O

InChI

InChI=1S/C45H58N10O8S2/c1-26(56)38-45(63)53-36(39(48)57)24-64-65-25-37(54-40(58)31(47)20-27-12-4-2-5-13-27)44(62)51-34(21-28-14-6-3-7-15-28)42(60)52-35(22-29-23-49-32-17-9-8-16-30(29)32)43(61)50-33(41(59)55-38)18-10-11-19-46/h2-9,12-17,23,26,31,33-38,49,56H,10-11,18-22,24-25,46-47H2,1H3,(H2,48,57)(H,50,61)(H,51,62)(H,52,60)(H,53,63)(H,54,58)(H,55,59)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1