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

C25H46N4O3 — CID 58650245

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

N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 58650245) has the molecular formula C25H46N4O3 and a molecular weight of 450.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 58650245
• Molecular Formula: C25H46N4O3
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.36
• IUPAC Name: N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: CCN(CC)C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)C
• InChI: InChI=1S/C25H46N4O3/c1-10-29(11-2)24(31)19(7)16-21(17(3)4)28(9)25(32)22(18(5)6)26-23(30)20-14-12-13-15-27(20)8/h16-18,20-22H,10-15H2,1-9H3,(H,26,30)/b19-16+/t20?,21-,22+/m1/s1
• InChIKey: LBZLOJRWPUGODY-ZODDSORHSA-N
• XLogP: 2.91
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	2.91
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-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 58650245) is N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

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

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

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

The InChIKey is LBZLOJRWPUGODY-ZODDSORHSA-N. The full InChI is InChI=1S/C25H46N4O3/c1-10-29(11-2)24(31)19(7)16-21(17(3)4)28(9)25(32)22(18(5)6)26-23(30)20-14-12-13-15-27(20)8/h16-18,20-22H,10-15H2,1-9H3,(H,26,30)/b19-16+/t20?,21-,22+/m1/s1.

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

N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 450.67 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E,3S)-6-(diethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 58650245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).