3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid

Systemtic Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid Openeye Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid CAS Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-6-methyl-1-oxoheptyl]amino]-1-oxo-3-phenylpropyl]amino]methyl]benzoic acid IUPAC Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid Traditional Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid Formula: C36H51N5O8 MolecularWeight: 681.81884

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)NC(CC(C)C)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)NCC2=CC=CC(=C2)C(=O)O)O)NC(=O)C

Isomeric SMILES

CCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC2=CC=CC(=C2)C(=O)O)O)NC(=O)C

InChI

InChI=1S/C36H51N5O8/c1-7-22(4)32(39-24(6)42)35(47)38-23(5)33(45)41-28(16-21(2)3)30(43)19-31(44)40-29(18-25-12-9-8-10-13-25)34(46)37-20-26-14-11-15-27(17-26)36(48)49/h8-15,17,21-23,28-30,32,43H,7,16,18-20H2,1-6H3,(H,37,46)(H,38,47)(H,39,42)(H,40,44)(H,41,45)(H,48,49)/t22?,23-,28-,29-,30-,32-/m0/s1