(2R)-N-[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10R,13S,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-20,20-dicyclopentyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2R)-N-[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10R,13S,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-20,20-dicyclopentyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2R)-1-[(4R,7S,10R,13S,16R)-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-20,20-dicyclopentyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-carbamoyl-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: (2R)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-20,20-dicyclopentyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2R)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-20,20-dicyclopentyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2R)-1-[(4R,7S,10R,13S,16R)-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-20,20-dicyclopentyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-carbamoyl-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C54H77N13O11S2 MolecularWeight: 1148.39968

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)C2(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS2)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)C6CCCC6

Isomeric SMILES

C1CCC(C1)C2(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSS2)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)C6CCCC6

InChI

InChI=1S/C54H77N13O11S2/c55-43(69)23-22-37-47(73)65-40(28-44(56)70)50(76)66-41(52(78)67-25-9-17-42(67)51(77)62-36(46(57)72)16-8-24-60-53(58)59)30-79-80-54(33-12-4-5-13-33,34-14-6-7-15-34)29-45(71)61-38(27-32-18-20-35(68)21-19-32)48(74)64-39(49(75)63-37)26-31-10-2-1-3-11-31/h1-3,10-11,18-21,33-34,36-42,68H,4-9,12-17,22-30H2,(H2,55,69)(H2,56,70)(H2,57,72)(H,61,71)(H,62,77)(H,63,75)(H,64,74)(H,65,73)(H,66,76)(H4,58,59,60)/t36-,37+,38+,39-,40-,41-,42+/m0/s1