(2R)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4S,7R,13R,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-ethyl-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-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4S,7R,13R,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-ethyl-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-[(4S,7R,13R,16S)-7-(2-amino-2-oxo-ethyl)-13-benzyl-10-ethyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: (2R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-10-ethyl-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-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4S,7R,13R,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-ethyl-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-[(4S,7R,13R,16S)-7-(2-amino-2-keto-ethyl)-13-benzyl-10-ethyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C45H63N13O11S2 MolecularWeight: 1026.19222

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

Isomeric SMILES

CCC1C(=O)N[C@@H](C(=O)N[C@H](CSSCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

InChI

InChI=1S/C45H63N13O11S2/c1-2-28-39(64)56-32(22-35(46)60)42(67)57-33(44(69)58-18-7-11-34(58)43(68)54-29(10-6-17-50-45(48)49)38(63)51-23-36(47)61)24-71-70-19-16-37(62)52-30(21-26-12-14-27(59)15-13-26)40(65)55-31(41(66)53-28)20-25-8-4-3-5-9-25/h3-5,8-9,12-15,28-34,59H,2,6-7,10-11,16-24H2,1H3,(H2,46,60)(H2,47,61)(H,51,63)(H,52,62)(H,53,66)(H,54,68)(H,55,65)(H,56,64)(H,57,67)(H4,48,49,50)/t28?,29-,30-,31+,32+,33+,34+/m0/s1