(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-azanyl-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]amino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]amino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-azanyl-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]amino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methyl-1-oxopentoxy]-4-methyl-1-oxooctyl]amino]-3-(4-benzoylphenyl)-1-oxopropyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyloctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methyl-pentanoyl]oxy-4-methyl-octanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propionic acid Formula: C34H47N3O7 MolecularWeight: 609.75288

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C)C(CC(=O)NC(CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)NC(C)C(=O)O)OC(=O)C(C(C)CC)N

Isomeric SMILES

CCCC[C@H](C)[C@H](CC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@@H]([C@@H](C)CC)N

InChI

InChI=1S/C34H47N3O7/c1-6-8-12-22(4)28(44-34(43)30(35)21(3)7-2)20-29(38)37-27(32(40)36-23(5)33(41)42)19-24-15-17-26(18-16-24)31(39)25-13-10-9-11-14-25/h9-11,13-18,21-23,27-28,30H,6-8,12,19-20,35H2,1-5H3,(H,36,40)(H,37,38)(H,41,42)/t21-,22-,23-,27-,28-,30+/m0/s1