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

C23H42N4O3 — CID 91424496

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

N-[(2S)-1-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 91424496) has the molecular formula C23H42N4O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-(dimethylamino)-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-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 91424496
• Molecular Formula: C23H42N4O3
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.33
• IUPAC Name: N-[(2S)-1-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-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(=O)N(C)C
• InChI: InChI=1S/C23H42N4O3/c1-15(2)19(14-17(5)22(29)25(6)7)27(9)23(30)20(16(3)4)24-21(28)18-12-10-11-13-26(18)8/h14-16,18-20H,10-13H2,1-9H3,(H,24,28)/t18?,19-,20+/m1/s1
• InChIKey: ZBRYRVQTLPIIJE-HUSUDBNBSA-N
• XLogP: 2.13
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	2.13
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-(dimethylamino)-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-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 91424496) is N-[(2S)-1-[[(3S)-6-(dimethylamino)-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-[[(3S)-6-(dimethylamino)-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-[[(3S)-6-(dimethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-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(=O)N(C)C.

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

The InChIKey is ZBRYRVQTLPIIJE-HUSUDBNBSA-N. The full InChI is InChI=1S/C23H42N4O3/c1-15(2)19(14-17(5)22(29)25(6)7)27(9)23(30)20(16(3)4)24-21(28)18-12-10-11-13-26(18)8/h14-16,18-20H,10-13H2,1-9H3,(H,24,28)/t18?,19-,20+/m1/s1.

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

N-[(2S)-1-[[(3S)-6-(dimethylamino)-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 422.61 g/mol, XLogP of 2.13, 8 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-(dimethylamino)-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 91424496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).