(4S)-5-[[4-(2-aminophenyl)-1-[3-[(2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl)amino]-4-oxidanylidene-butan-2-yl]oxy-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(2-azanylethanoylamino)-5-(prop-2-enoxycarbonylamino)pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[4-(2-aminophenyl)-1-[3-[(2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl)amino]-4-oxidanylidene-butan-2-yl]oxy-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-(2-azanylethanoylamino)-5-(prop-2-enoxycarbonylamino)pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-(allyloxycarbonylamino)-2-[(2-aminoacetyl)amino]pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-[[1-[2-[(2-amino-4-hydroxy-4-oxo-butanoyl)amino]-1-methyl-3-oxo-propoxy]carbonyl-3-(2-aminophenyl)-3-oxo-propyl]amino]-3-methyl-5-oxo-pentanoic acid CAS Name: (4S)-5-[[1-[3-[(2-amino-4-hydroxy-1,4-dioxobutyl)amino]-4-oxobutan-2-yl]oxy-4-(2-aminophenyl)-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxo-5-[[oxo(prop-2-enoxy)methyl]amino]pentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]-5-(prop-2-enoxycarbonylamino)pentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[1-[3-[(2-amino-4-hydroxy-4-oxobutanoyl)amino]-4-oxobutan-2-yl]oxy-4-(2-aminophenyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-(allyloxycarbonylamino)-2-(glycylamino)pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-[[1-[2-[(2-amino-4-hydroxy-4-keto-butanoyl)amino]-3-keto-1-methyl-propoxy]carbonyl-3-(2-aminophenyl)-3-keto-propyl]amino]-5-keto-3-methyl-valeric acid Formula: C51H73N13O24 MolecularWeight: 1252.19802

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)O)C(C(=O)NC(CC(=O)C1=CC=CC=C1N)C(=O)OC(C)C(C=O)NC(=O)C(CC(=O)O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=O)OCC=C)NC(=O)CN

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)CC(=O)O)C(=O)NC(CC(=O)C1=CC=CC=C1N)C(=O)OC(C)C(C=O)NC(=O)C(CC(=O)O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCCNC(=O)OCC=C)NC(=O)CN

InChI

InChI=1S/C51H73N13O24/c1-5-13-87-51(86)55-12-8-11-29(58-36(68)19-52)46(81)61-31(18-41(76)77)47(82)57-24(3)43(78)60-30(17-40(74)75)45(80)56-20-37(69)59-34(22-66)48(83)64-42(23(2)14-38(70)71)49(84)62-32(16-35(67)26-9-6-7-10-27(26)53)50(85)88-25(4)33(21-65)63-44(79)28(54)15-39(72)73/h5-7,9-10,21,23-25,28-34,42,66H,1,8,11-20,22,52-54H2,2-4H3,(H,55,86)(H,56,80)(H,57,82)(H,58,68)(H,59,69)(H,60,78)(H,61,81)(H,62,84)(H,63,79)(H,64,83)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t23?,24-,25?,28?,29?,30-,31-,32?,33?,34-,42-/m0/s1