(2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-13-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacyclohenicos-4-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-13-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacyclohenicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-(2-naphthylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-(2-naphthalenylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloheneicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-(2-naphthylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloheneicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C51H68N14O12S2 MolecularWeight: 1133.30222

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C2CSSCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N

InChI

InChI=1S/C51H68N14O12S2/c52-40(67)18-17-34-45(72)63-37(25-41(53)68)48(75)64-38(50(77)65-20-4-9-39(65)49(76)61-33(8-3-19-57-51(55)56)44(71)58-26-42(54)69)27-79-78-21-5-10-43(70)59-35(23-28-12-15-32(66)16-13-28)46(73)62-36(47(74)60-34)24-29-11-14-30-6-1-2-7-31(30)22-29/h1-2,6-7,11-16,22,33-39,66H,3-5,8-10,17-21,23-27H2,(H2,52,67)(H2,53,68)(H2,54,69)(H,58,71)(H,59,70)(H,60,74)(H,61,76)(H,62,73)(H,63,72)(H,64,75)(H4,55,56,57)/t33-,34-,35-,36-,37-,38-,39-/m0/s1