(2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-19-cyclohexyl-6,9,12,15,18-pentakis(oxidanylidene)-16-phenyl-13-(phenylmethyl)-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacyclononadec-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,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-19-cyclohexyl-6,9,12,15,18-pentakis(oxidanylidene)-16-phenyl-13-(phenylmethyl)-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacyclononadec-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxo-ethyl)-13-benzyl-19-cyclohexyl-10-isopropyl-6,9,12,15,18-pentaoxo-16-phenyl-1,2-dithia-5,8,11,14,17-pentazacyclononadecane-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,16R)-7-(2-amino-2-oxoethyl)-19-cyclohexyl-6,9,12,15,18-pentaoxo-16-phenyl-13-(phenylmethyl)-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacyclononadec-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,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-19-cyclohexyl-6,9,12,15,18-pentaoxo-16-phenyl-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacyclononadecane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-keto-ethyl)-13-benzyl-19-cyclohexyl-10-isopropyl-6,9,12,15,18-pentaketo-16-phenyl-1,2-dithia-5,8,11,14,17-pentazacyclononadecane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C50H71N13O10S2 MolecularWeight: 1078.30984

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NC(CSSC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3)C4CCCCC4)C(=O)N5CCCC5C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3)C4CCCCC4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

InChI

InChI=1S/C50H71N13O10S2/c1-28(2)39-46(70)59-34(25-37(51)64)43(67)60-35(49(73)63-23-13-21-36(63)45(69)57-32(20-12-22-55-50(53)54)42(66)56-26-38(52)65)27-74-75-41(31-18-10-5-11-19-31)48(72)62-40(30-16-8-4-9-17-30)47(71)58-33(44(68)61-39)24-29-14-6-3-7-15-29/h3-4,6-9,14-17,28,31-36,39-41H,5,10-13,18-27H2,1-2H3,(H2,51,64)(H2,52,65)(H,56,66)(H,57,69)(H,58,71)(H,59,70)(H,60,67)(H,61,68)(H,62,72)(H4,53,54,55)/t32-,33-,34-,35-,36-,39-,40+,41?/m0/s1