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

C29H52N4O4 — CID 21031638

About N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21031638) has the molecular formula C29H52N4O4 and a molecular weight of 520.76 g/mol. Its IUPAC name is N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21031638
• Molecular Formula: C29H52N4O4
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.40
• IUPAC Name: N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: COCC1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C29H52N4O4/c1-19(2)25(17-22(7)28(35)33-16-12-13-23(33)18-37-9)31(8)29(36)26(20(3)4)30-27(34)24-14-10-11-15-32(24)21(5)6/h17,19-21,23-26H,10-16,18H2,1-9H3,(H,30,34)/b22-17+
• InChIKey: ABEBKSDEAPJPRW-OQKWZONESA-N
• XLogP: 3.46
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21031638) is N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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-(methoxymethyl)pyrrolidin-1-yl]-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-(methoxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is COCC1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C.

What is the InChIKey of N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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 ABEBKSDEAPJPRW-OQKWZONESA-N. The full InChI is InChI=1S/C29H52N4O4/c1-19(2)25(17-22(7)28(35)33-16-12-13-23(33)18-37-9)31(8)29(36)26(20(3)4)30-27(34)24-14-10-11-15-32(24)21(5)6/h17,19-21,23-26H,10-16,18H2,1-9H3,(H,30,34)/b22-17+.

What are the key properties of N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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-(methoxymethyl)pyrrolidin-1-yl]-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 520.76 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-6-[2-(methoxymethyl)pyrrolidin-1-yl]-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 21031638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).