(2S)-1-[[(4R,7S,10S,13S,16R,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-16-[(2,4,6-trimethylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[[(4R,7S,10S,13S,16R,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-16-[(2,4,6-trimethylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-6,9,12,15,18-pentaoxo-16-[(2,4,6-trimethylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1R)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-16-[(2,4,6-trimethylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-16-[(2,4,6-trimethylphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-6,9,12,15,18-pentaketo-16-(2,4,6-trimethylbenzyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1R)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C49H71N15O11S2 MolecularWeight: 1110.31194

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N2)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2)N)C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)C

InChI

InChI=1S/C49H71N15O11S2/c1-25-17-26(2)29(27(3)18-25)20-34-45(72)61-33(19-28-9-5-4-6-10-28)44(71)58-32(13-14-38(51)65)43(70)62-35(21-39(52)66)46(73)63-36(24-77-76-23-30(50)41(68)60-34)48(75)64-16-8-12-37(64)47(74)59-31(11-7-15-56-49(54)55)42(69)57-22-40(53)67/h4-6,9-10,17-18,30-37H,7-8,11-16,19-24,50H2,1-3H3,(H2,51,65)(H2,52,66)(H2,53,67)(H,57,69)(H,58,71)(H,59,74)(H,60,68)(H,61,72)(H,62,70)(H,63,73)(H4,54,55,56)/t30-,31+,32-,33-,34+,35-,36-,37-/m0/s1