(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-2-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]prolyl]prolyl]amino]-5-[[(1S)-2-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C53H82N10O15S MolecularWeight: 1131.34118

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCSC)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCSC)C(=O)O)N

InChI

InChI=1S/C53H82N10O15S/c1-8-29(4)42(54)48(72)59-37(26-28(2)3)51(75)61-22-9-13-39(61)47(71)60-43(31(6)64)49(73)55-30(5)50(74)63-24-11-14-40(63)52(76)62-23-10-12-38(62)46(70)56-34(19-20-41(66)67)44(68)58-36(27-32-15-17-33(65)18-16-32)45(69)57-35(53(77)78)21-25-79-7/h15-18,28-31,34-40,42-43,64-65H,8-14,19-27,54H2,1-7H3,(H,55,73)(H,56,70)(H,57,69)(H,58,68)(H,59,72)(H,60,71)(H,66,67)(H,77,78)/t29-,30-,31+,34-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1