(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-1-carboxy-2-methyl-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]prolyl]amino]-5-[[(1S)-1-carboxy-2-methyl-propyl]amino]-5-keto-valeric acid Formula: C49H65N9O15 MolecularWeight: 1020.0917

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)N

InChI

InChI=1S/C49H65N9O15/c1-25(2)19-33(44(67)56-36(23-40(63)64)48(71)58-18-10-15-37(58)47(70)52-32(16-17-38(59)60)43(66)57-41(26(3)4)49(72)73)54-46(69)35(22-39(61)62)55-45(68)34(21-28-24-51-31-14-9-8-13-29(28)31)53-42(65)30(50)20-27-11-6-5-7-12-27/h5-9,11-14,24-26,30,32-37,41,51H,10,15-23,50H2,1-4H3,(H,52,70)(H,53,65)(H,54,69)(H,55,68)(H,56,67)(H,57,66)(H,59,60)(H,61,62)(H,63,64)(H,72,73)/t30-,32-,33-,34-,35-,36-,37-,41-/m0/s1