N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C32H51N3O4 — CID 158906715

About N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 158906715) has the molecular formula C32H51N3O4 and a molecular weight of 541.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 158906715
• Molecular Formula: C32H51N3O4
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.39
• IUPAC Name: N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: CCc1ccc(COCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C2CCCCN2C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H51N3O4/c1-10-24-14-16-25(17-15-24)20-39-21-28(36)23(4)19-27(22(2)3)35(9)31(38)29(32(5,6)7)33-30(37)26-13-11-12-18-34(26)8/h14-17,19,22,26-27,29H,10-13,18,20-21H2,1-9H3,(H,33,37)/b23-19+/t26?,27-,29-/m1/s1
• InChIKey: YHLLVMQOTMWVFZ-SCKVMDKGSA-N
• XLogP: 4.78
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	4.78
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 N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 158906715) is N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is CCc1ccc(COCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C2CCCCN2C)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is YHLLVMQOTMWVFZ-SCKVMDKGSA-N. The full InChI is InChI=1S/C32H51N3O4/c1-10-24-14-16-25(17-15-24)20-39-21-28(36)23(4)19-27(22(2)3)35(9)31(38)29(32(5,6)7)33-30(37)26-13-11-12-18-34(26)8/h14-17,19,22,26-27,29H,10-13,18,20-21H2,1-9H3,(H,33,37)/b23-19+/t26?,27-,29-/m1/s1.

What are the key properties of N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 541.78 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E,3S)-7-[(4-ethylphenyl)methoxy]-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 158906715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).