(2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]prolyl]amino]-4-methyl-valeric acid Formula: C41H62N10O12S2 MolecularWeight: 951.12078

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)O)CC(=O)N)CCC(=O)N

Isomeric SMILES

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)O)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C41H62N10O12S2/c1-5-21(4)33-39(60)45-25(12-13-31(43)53)35(56)47-27(17-32(44)54)36(57)49-29(40(61)51-14-6-7-30(51)38(59)48-28(41(62)63)15-20(2)3)19-65-64-18-24(42)34(55)46-26(37(58)50-33)16-22-8-10-23(52)11-9-22/h8-11,20-21,24-30,33,52H,5-7,12-19,42H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,60)(H,46,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H,62,63)/t21-,24-,25-,26-,27-,28-,29-,30-,33?/m0/s1