N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C27H50N4O5 — CID 21032191

About N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21032191) has the molecular formula C27H50N4O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21032191
• Molecular Formula: C27H50N4O5
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.38
• IUPAC Name: N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCCOCCO
• InChI: InChI=1S/C27H50N4O5/c1-18(2)23(17-21(7)25(33)28-12-15-36-16-14-32)30(8)27(35)24(19(3)4)29-26(34)22-11-9-10-13-31(22)20(5)6/h17-20,22-24,32H,9-16H2,1-8H3,(H,28,33)(H,29,34)/b21-17+
• InChIKey: LMJRFTXAATUASX-HEHNFIMWSA-N
• XLogP: 1.94
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21032191) is N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

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

The canonical SMILES for N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCCOCCO.

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

The InChIKey is LMJRFTXAATUASX-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H50N4O5/c1-18(2)23(17-21(7)25(33)28-12-15-36-16-14-32)30(8)27(35)24(19(3)4)29-26(34)22-11-9-10-13-31(22)20(5)6/h17-20,22-24,32H,9-16H2,1-8H3,(H,28,33)(H,29,34)/b21-17+.

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

N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 510.72 g/mol, XLogP of 1.94, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-6-[2-(2-hydroxyethoxy)ethylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21032191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).