4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide

C32H43N5O5 — CID 129054823

About 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide

4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide (PubChem CID 129054823) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide
• PubChem CID: 129054823
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide
• SMILES: CN(CCCC(=O)Nc1ccc(CNCCc2ccc(O)c3c2OCC(=O)N3)cc1)C(=O)CCN1CC2CCCC2C1
• InChI: InChI=1S/C32H43N5O5/c1-36(30(41)14-17-37-19-24-4-2-5-25(24)20-37)16-3-6-28(39)34-26-10-7-22(8-11-26)18-33-15-13-23-9-12-27(38)31-32(23)42-21-29(40)35-31/h7-12,24-25,33,38H,2-6,13-21H2,1H3,(H,34,39)(H,35,40)
• InChIKey: KAVGCGIBWOKMRQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide?

The IUPAC name of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide (CID 129054823) is 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide.

What is the SMILES notation for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide?

The canonical SMILES for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide is CN(CCCC(=O)Nc1ccc(CNCCc2ccc(O)c3c2OCC(=O)N3)cc1)C(=O)CCN1CC2CCCC2C1.

What is the InChIKey of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide?

The InChIKey is KAVGCGIBWOKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-36(30(41)14-17-37-19-24-4-2-5-25(24)20-37)16-3-6-28(39)34-26-10-7-22(8-11-26)18-33-15-13-23-9-12-27(38)31-32(23)42-21-29(40)35-31/h7-12,24-25,33,38H,2-6,13-21H2,1H3,(H,34,39)(H,35,40).

What are the key properties of 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide?

4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide has a molecular weight of 577.73 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-[4-[[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]methyl]phenyl]butanamide is sourced from PubChem (CID 129054823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).