ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C36H49N3O5 — CID 123346236

About ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 123346236) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 123346236
• Molecular Formula: C36H49N3O5
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.37
• IUPAC Name: ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H]1CCCCN1C(C)C
• InChI: InChI=1S/C36H49N3O5/c1-8-44-36(43)26(6)22-32(24(2)3)38(7)35(42)30(37-34(41)31-16-12-13-21-39(31)25(4)5)23-27-17-19-29(20-18-27)33(40)28-14-10-9-11-15-28/h9-11,14-15,17-20,22,24-25,30-32H,8,12-13,16,21,23H2,1-7H3,(H,37,41)/t30-,31+,32+/m0/s1
• InChIKey: RJNPQVPZYZCXQK-DCMFLLSESA-N
• XLogP: 5.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 123346236) is ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H]1CCCCN1C(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is RJNPQVPZYZCXQK-DCMFLLSESA-N. The full InChI is InChI=1S/C36H49N3O5/c1-8-44-36(43)26(6)22-32(24(2)3)38(7)35(42)30(37-34(41)31-16-12-13-21-39(31)25(4)5)23-27-17-19-29(20-18-27)33(40)28-14-10-9-11-15-28/h9-11,14-15,17-20,22,24-25,30-32H,8,12-13,16,21,23H2,1-7H3,(H,37,41)/t30-,31+,32+/m0/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 603.80 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-3-(4-benzoylphenyl)-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 123346236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).