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

C27H50N2O3 — CID 88892487

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

N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide (PubChem CID 88892487) has the molecular formula C27H50N2O3 and a molecular weight of 450.71 g/mol. Its IUPAC name is N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide
• PubChem CID: 88892487
• Molecular Formula: C27H50N2O3
• Molecular Weight: 450.71 g/mol
• Exact Mass: 450.38
• IUPAC Name: N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide
• SMILES: CCCC(C)C(CCC)CC(=O)NC(C(=O)N(C)C(/C=C(\C)C(C)=O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C27H50N2O3/c1-12-14-19(5)22(15-13-2)17-24(31)28-25(27(8,9)10)26(32)29(11)23(18(3)4)16-20(6)21(7)30/h16,18-19,22-23,25H,12-15,17H2,1-11H3,(H,28,31)/b20-16+
• InChIKey: HDOIDYGARZHGLM-CAPFRKAQSA-N
• XLogP: 5.78
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide?

The IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide (CID 88892487) is N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide.

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

The canonical SMILES for N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide is CCCC(C)C(CCC)CC(=O)NC(C(=O)N(C)C(/C=C(\C)C(C)=O)C(C)C)C(C)(C)C.

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

The InChIKey is HDOIDYGARZHGLM-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H50N2O3/c1-12-14-19(5)22(15-13-2)17-24(31)28-25(27(8,9)10)26(32)29(11)23(18(3)4)16-20(6)21(7)30/h16,18-19,22-23,25H,12-15,17H2,1-11H3,(H,28,31)/b20-16+.

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

N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide has a molecular weight of 450.71 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-3-propylheptanamide is sourced from PubChem (CID 88892487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).