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

Systemtic Name: (4R,7S,10R,13S,16R,19S,22R,25S)-19-[(4-aminophenyl)methyl]-25-azanyl-13-(4-azanylbutyl)-16-[(1S)-1-naphthalen-2-ylethyl]-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-7,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Openeye Name: (4R,7S,10R,13S,16R,19S,22R,25S)-25-amino-13-(4-aminobutyl)-19-[(4-aminophenyl)methyl]-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(2-naphthyl)ethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid CAS Name: (4R,7S,10R,13S,16R,19S,22R,25S)-25-amino-13-(4-aminobutyl)-19-[(4-aminophenyl)methyl]-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-(2-naphthalenyl)ethyl]-6,9,12,15,18,21,24-heptaoxo-7,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid IUPAC Name: (4R,7S,10R,13S,16R,19S,22R,25S)-25-amino-13-(4-aminobutyl)-19-[(4-aminophenyl)methyl]-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-[(1S)-1-naphthalen-2-ylethyl]-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,16R,19S,22R,25S)-25-amino-19-(4-aminobenzyl)-13-(4-aminobutyl)-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaketo-16-[(1S)-1-(2-naphthyl)ethyl]-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Formula: C57H70N10O10S2 MolecularWeight: 1119.3567

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)N)CC3=CC=CC=C3)N)C(=O)O)CC4=CC=CC=C4)C(C)O)CCCCN)C5=CC6=CC=CC=C6C=C5

Isomeric SMILES

C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)N)CC3=CC=CC=C3)N)C(=O)O)CC4=CC=CC=C4)[C@@H](C)O)CCCCN)C5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C57H70N10O10S2/c1-33(39-23-22-38-17-9-10-18-40(38)30-39)48-55(74)61-43(19-11-12-26-58)51(70)67-49(34(2)68)56(75)64-45(28-36-15-7-4-8-16-36)53(72)65-47(57(76)77)32-79-78-31-42(60)50(69)62-44(27-35-13-5-3-6-14-35)52(71)63-46(54(73)66-48)29-37-20-24-41(59)25-21-37/h3-10,13-18,20-25,30,33-34,42-49,68H,11-12,19,26-29,31-32,58-60H2,1-2H3,(H,61,74)(H,62,69)(H,63,71)(H,64,75)(H,65,72)(H,66,73)(H,67,70)(H,76,77)/t33-,34+,42+,43-,44+,45-,46-,47-,48+,49+/m0/s1