ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C30H47N3O4 — CID 143024010

About ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 143024010) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 143024010
• Molecular Formula: C30H47N3O4
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.36
• IUPAC Name: ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H47N3O4/c1-9-37-29(36)22(4)19-25(21(2)3)32(8)28(35)26(30(5,6)7)31-27(34)24-17-13-14-18-33(24)20-23-15-11-10-12-16-23/h10-12,15-16,19,21,24-26H,9,13-14,17-18,20H2,1-8H3,(H,31,34)/b22-19+/t24?,25-,26?/m1/s1
• InChIKey: JPENCIFMZGUVNV-ZNSIZKDJSA-N
• XLogP: 4.56
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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 ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 143024010) is ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is JPENCIFMZGUVNV-ZNSIZKDJSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-9-37-29(36)22(4)19-25(21(2)3)32(8)28(35)26(30(5,6)7)31-27(34)24-17-13-14-18-33(24)20-23-15-11-10-12-16-23/h10-12,15-16,19,21,24-26H,9,13-14,17-18,20H2,1-8H3,(H,31,34)/b22-19+/t24?,25-,26?/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 513.72 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 143024010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).