methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate

C42H60N4O6 — CID 163768648

About methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate

methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate (PubChem CID 163768648) has the molecular formula C42H60N4O6 and a molecular weight of 716.96 g/mol. Its IUPAC name is methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate
• PubChem CID: 163768648
• Molecular Formula: C42H60N4O6
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.45
• IUPAC Name: methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate
• SMILES: CCC(C)N1CCCC[C@@H]1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC)C(C)C)C(C)(C)C
• InChI: InChI=1S/C42H60N4O6/c1-11-29(5)46-24-16-15-19-34(46)39(49)44-37(42(6,7)8)40(50)45(9)35(27(2)3)25-28(4)38(48)43-33(41(51)52-10)26-30-20-22-32(23-21-30)36(47)31-17-13-12-14-18-31/h12-14,17-18,20-23,25,27,29,33-35,37H,11,15-16,19,24,26H2,1-10H3,(H,43,48)(H,44,49)/b28-25+/t29?,33?,34-,35-,37?/m1/s1
• InChIKey: MENMZBWNLKRLAR-UGLXZWLKSA-N
• XLogP: 5.73
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?

The IUPAC name of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate (CID 163768648) is methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?

The canonical SMILES for methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate is CCC(C)N1CCCC[C@@H]1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OC)C(C)C)C(C)(C)C.

What is the InChIKey of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?

The InChIKey is MENMZBWNLKRLAR-UGLXZWLKSA-N. The full InChI is InChI=1S/C42H60N4O6/c1-11-29(5)46-24-16-15-19-34(46)39(49)44-37(42(6,7)8)40(50)45(9)35(27(2)3)25-28(4)38(48)43-33(41(51)52-10)26-30-20-22-32(23-21-30)36(47)31-17-13-12-14-18-31/h12-14,17-18,20-23,25,27,29,33-35,37H,11,15-16,19,24,26H2,1-10H3,(H,43,48)(H,44,49)/b28-25+/t29?,33?,34-,35-,37?/m1/s1.

What are the key properties of methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate?

methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate has a molecular weight of 716.96 g/mol, XLogP of 5.73, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-benzoylphenyl)-2-[[(E,4S)-4-[[2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]propanoate is sourced from PubChem (CID 163768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).