(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2,5-bis(oxidanylidene)piperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2,5-bis(oxidanylidene)piperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2,5-dioxo-piperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,5-dioxo-1-piperazinyl]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2,5-dioxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[4-[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2,5-diketo-piperazino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butyric acid Formula: C64H76N12O14 MolecularWeight: 1237.36024

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N4CC(=O)N(CC4=O)C(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC7=CC=CC=C7)C(=O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N4CC(=O)N(CC4=O)[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N

InChI

InChI=1S/C64H76N12O14/c1-35(2)23-47(59(85)71-49(29-55(79)80)61(87)69-45(57(65)83)25-37-15-7-5-8-16-37)73-63(89)51(27-39-31-67-43-21-13-11-19-41(39)43)75-33-54(78)76(34-53(75)77)52(28-40-32-68-44-22-14-12-20-42(40)44)64(90)74-48(24-36(3)4)60(86)72-50(30-56(81)82)62(88)70-46(58(66)84)26-38-17-9-6-10-18-38/h5-22,31-32,35-36,45-52,67-68H,23-30,33-34H2,1-4H3,(H2,65,83)(H2,66,84)(H,69,87)(H,70,88)(H,71,85)(H,72,86)(H,73,89)(H,74,90)(H,79,80)(H,81,82)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1