(2S)-N-[(2S)-5-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-pentan-2-yl]-1-[[(10R,13R,16S,19R,22S)-19-(2-azanyl-2-oxidanylidene-ethyl)-13-butan-2-yl-16-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-8,11,14,17,20-pentakis(oxidanylidene)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-5-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-pentan-2-yl]-1-[[(10R,13R,16S,19R,22S)-19-(2-azanyl-2-oxidanylidene-ethyl)-13-butan-2-yl-16-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-8,11,14,17,20-pentakis(oxidanylidene)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-N-[(1S)-4-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]butyl]-1-[(10R,13R,16S,19R,22S)-19-(2-amino-2-oxo-ethyl)-16-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-13-sec-butyl-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[[(10R,13R,16S,19R,22S)-19-(2-amino-2-oxoethyl)-13-butan-2-yl-16-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(10R,13R,16S,19R,22S)-19-(2-amino-2-oxoethyl)-13-butan-2-yl-16-(1-hydroxyethyl)-10-[(4-methoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-N-[(1S)-4-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]butyl]-1-[(10R,13R,16S,19R,22S)-19-(2-amino-2-keto-ethyl)-16-(1-hydroxyethyl)-8,11,14,17,20-pentaketo-10-p-anisyl-13-sec-butyl-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide Formula: C47H73N11O12S2 MolecularWeight: 1048.27902

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)C(=O)N4CCCC4C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O

Isomeric SMILES

CCC(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC2(CCCCC2)CC(=O)N[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O

InChI

InChI=1S/C47H73N11O12S2/c1-5-26(2)38-44(67)57-39(27(3)59)45(68)54-32(22-35(49)60)41(64)55-33(46(69)58-20-10-12-34(58)43(66)53-30(11-9-19-48)40(63)51-24-36(50)61)25-71-72-47(17-7-6-8-18-47)23-37(62)52-31(42(65)56-38)21-28-13-15-29(70-4)16-14-28/h13-16,26-27,30-34,38-39,59H,5-12,17-25,48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,66)(H,54,68)(H,55,64)(H,56,65)(H,57,67)/t26?,27?,30-,31+,32+,33+,34-,38+,39-/m0/s1