N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C28H50N4O3 — CID 58650530

About N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58650530) has the molecular formula C28H50N4O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 58650530
• Molecular Formula: C28H50N4O3
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.39
• IUPAC Name: N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H50N4O3/c1-19(2)24(18-22(7)27(34)31-15-11-9-12-16-31)30(8)28(35)25(20(3)4)29-26(33)23-14-10-13-17-32(23)21(5)6/h18-21,23-25H,9-17H2,1-8H3,(H,29,33)/b22-18+/t23?,24-,25+/m1/s1
• InChIKey: VBFMOTFSNXHCDB-YYOQEERTSA-N
• XLogP: 3.83
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	3.83
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)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58650530) is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCCC1.

What is the InChIKey of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is VBFMOTFSNXHCDB-YYOQEERTSA-N. The full InChI is InChI=1S/C28H50N4O3/c1-19(2)24(18-22(7)27(34)31-15-11-9-12-16-31)30(8)28(35)25(20(3)4)29-26(33)23-14-10-13-17-32(23)21(5)6/h18-21,23-25H,9-17H2,1-8H3,(H,29,33)/b22-18+/t23?,24-,25+/m1/s1.

What are the key properties of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 490.73 g/mol, XLogP of 3.83, 9 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)-2,5-dimethyl-6-oxo-6-piperidin-1-ylhex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58650530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).