N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C25H44N4O3 — CID 91501411

About N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 91501411) has the molecular formula C25H44N4O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 91501411
• Molecular Formula: C25H44N4O3
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.34
• IUPAC Name: N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCC1
• InChI: InChI=1S/C25H44N4O3/c1-17(2)20(16-18(3)23(31)29-14-11-15-29)28(8)24(32)21(25(4,5)6)26-22(30)19-12-9-10-13-27(19)7/h16-17,19-21H,9-15H2,1-8H3,(H,26,30)/t19?,20-,21-/m1/s1
• InChIKey: AKTCPBVRACNYTB-RWLBOTFQSA-N
• XLogP: 2.66
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 91501411) is N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-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-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCC1.

What is the InChIKey of N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is AKTCPBVRACNYTB-RWLBOTFQSA-N. The full InChI is InChI=1S/C25H44N4O3/c1-17(2)20(16-18(3)23(31)29-14-11-15-29)28(8)24(32)21(25(4,5)6)26-22(30)19-12-9-10-13-27(19)7/h16-17,19-21H,9-15H2,1-8H3,(H,26,30)/t19?,20-,21-/m1/s1.

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

N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 448.65 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 91501411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).