(4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C36H49N3O5 — CID 123824537

About (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 123824537) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 123824537
• Molecular Formula: C36H49N3O5
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.37
• IUPAC Name: (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(=O)O
• InChI: InChI=1S/C36H49N3O5/c1-23(2)26(6)39-20-12-11-15-31(39)34(41)37-30(35(42)38(7)32(24(3)4)21-25(5)36(43)44)22-27-16-18-29(19-17-27)33(40)28-13-9-8-10-14-28/h8-10,13-14,16-19,21,23-24,26,30-32H,11-12,15,20,22H2,1-7H3,(H,37,41)(H,43,44)/t26?,30-,31+,32+/m0/s1
• InChIKey: UQPDCEXMKOSBOE-BUERQLCASA-N
• XLogP: 5.36
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 123824537) is (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is UQPDCEXMKOSBOE-BUERQLCASA-N. The full InChI is InChI=1S/C36H49N3O5/c1-23(2)26(6)39-20-12-11-15-31(39)34(41)37-30(35(42)38(7)32(24(3)4)21-25(5)36(43)44)22-27-16-18-29(19-17-27)33(40)28-13-9-8-10-14-28/h8-10,13-14,16-19,21,23-24,26,30-32H,11-12,15,20,22H2,1-7H3,(H,37,41)(H,43,44)/t26?,30-,31+,32+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 603.80 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 123824537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).