1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide

C25H45N3O3 — CID 71099424

About 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide

1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide (PubChem CID 71099424) has the molecular formula C25H45N3O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• PubChem CID: 71099424
• Molecular Formula: C25H45N3O3
• Molecular Weight: 435.65 g/mol
• Exact Mass: 435.35
• IUPAC Name: 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• SMILES: CCC(C)N1CCCCC1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)C
• InChI: InChI=1S/C25H45N3O3/c1-10-19(7)28-14-12-11-13-21(28)24(30)26-23(17(4)5)25(31)27(9)22(16(2)3)15-18(6)20(8)29/h15-17,19,21-23H,10-14H2,1-9H3,(H,26,30)/b18-15+/t19?,21?,22-,23?/m1/s1
• InChIKey: KUXSTCRIBVELHC-AJVMBNGISA-N
• XLogP: 3.80
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.65
LogP ≤ 5	3.80
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 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The IUPAC name of 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide (CID 71099424) is 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

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

The canonical SMILES for 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide is CCC(C)N1CCCCC1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(C)=O)C(C)C)C(C)C.

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

The InChIKey is KUXSTCRIBVELHC-AJVMBNGISA-N. The full InChI is InChI=1S/C25H45N3O3/c1-10-19(7)28-14-12-11-13-21(28)24(30)26-23(17(4)5)25(31)27(9)22(16(2)3)15-18(6)20(8)29/h15-17,19,21-23H,10-14H2,1-9H3,(H,26,30)/b18-15+/t19?,21?,22-,23?/m1/s1.

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

1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide has a molecular weight of 435.65 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 71099424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).