(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]propanoyl]prolyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C55H74N12O14 MolecularWeight: 1127.24806

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CN=CN5)C(=O)O)NC(=O)C6CCCN6C(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CN=CN5)C(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)N

InChI

InChI=1S/C55H74N12O14/c1-5-30(2)45(64-50(75)42-15-9-21-65(42)52(77)31(3)56)51(76)59-32(4)53(78)67-23-11-16-43(67)54(79)66-22-10-14-41(66)49(74)62-38(25-34-17-19-36(68)20-18-34)47(72)60-37(24-33-12-7-6-8-13-33)46(71)61-39(27-44(69)70)48(73)63-40(55(80)81)26-35-28-57-29-58-35/h6-8,12-13,17-20,28-32,37-43,45,68H,5,9-11,14-16,21-27,56H2,1-4H3,(H,57,58)(H,59,76)(H,60,72)(H,61,71)(H,62,74)(H,63,73)(H,64,75)(H,69,70)(H,80,81)/t30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,45-/m0/s1