(4R,7S,10R,13S,16S,19S,22R,25S)-25-(aminocarbonylamino)-13-(4-azanylbutyl)-7-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-19,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

Systemtic Name: (4R,7S,10R,13S,16S,19S,22R,25S)-25-(aminocarbonylamino)-13-(4-azanylbutyl)-7-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-19,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Openeye Name: (4R,7S,10R,13S,16S,19S,22R,25S)-13-(4-aminobutyl)-19,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-25-ureido-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid CAS Name: (4R,7S,10R,13S,16S,19S,22R,25S)-13-(4-aminobutyl)-25-(carbamoylamino)-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid IUPAC Name: (4R,7S,10R,13S,16S,19S,22R,25S)-13-(4-aminobutyl)-19,22-dibenzyl-25-(carbamoylamino)-10-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Traditional Name: (4R,7S,10R,13S,16S,19S,22R,25S)-13-(4-aminobutyl)-19,22-dibenzyl-7-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaketo-25-ureido-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Formula: C55H67N11O12S2 MolecularWeight: 1138.31698

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)N)C(=O)O)CC6=CC=C(C=C6)O)O

Isomeric SMILES

C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[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)CC5=CC=CC=C5)NC(=O)N)C(=O)O)CC6=CC=C(C=C6)O)O

InChI

InChI=1S/C55H67N11O12S2/c1-31(67)46-53(75)63-42(26-34-19-21-36(68)22-20-34)50(72)64-45(54(76)77)30-80-79-29-44(65-55(57)78)52(74)61-41(25-33-14-6-3-7-15-33)48(70)60-40(24-32-12-4-2-5-13-32)49(71)62-43(27-35-28-58-38-17-9-8-16-37(35)38)51(73)59-39(47(69)66-46)18-10-11-23-56/h2-9,12-17,19-22,28,31,39-46,58,67-68H,10-11,18,23-27,29-30,56H2,1H3,(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,66,69)(H,76,77)(H3,57,65,78)/t31-,39+,40+,41-,42+,43+,44-,45+,46-/m1/s1