N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide

C28H41N3O2 — CID 88575177

About N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide

N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide (PubChem CID 88575177) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide
• PubChem CID: 88575177
• Molecular Formula: C28H41N3O2
• Molecular Weight: 451.66 g/mol
• Exact Mass: 451.32
• IUPAC Name: N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide
• SMILES: C=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)CNC1CCCC1)C(/C=C\C)=C\C(=C)C
• InChI: InChI=1S/C28H41N3O2/c1-6-13-24(18-20(3)4)31(26(32)19-29-22-14-11-12-15-22)27-25(7-2)21(5)30(28(27)33)23-16-9-8-10-17-23/h6-7,13,18,22-23,27,29H,2-3,8-12,14-17,19H2,1,4-5H3/b13-6-,24-18+
• InChIKey: CEDCTLRRKHQODS-ZOJCMPTLSA-N
• XLogP: 5.39
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?

The IUPAC name of N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide (CID 88575177) is N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide.

What is the SMILES notation for N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?

The canonical SMILES for N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide is C=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)CNC1CCCC1)C(/C=C\C)=C\C(=C)C.

What is the InChIKey of N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?

The InChIKey is CEDCTLRRKHQODS-ZOJCMPTLSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-6-13-24(18-20(3)4)31(26(32)19-29-22-14-11-12-15-22)27-25(7-2)21(5)30(28(27)33)23-16-9-8-10-17-23/h6-7,13,18,22-23,27,29H,2-3,8-12,14-17,19H2,1,4-5H3/b13-6-,24-18+.

What are the key properties of N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide?

N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide has a molecular weight of 451.66 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-(cyclopentylamino)-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]acetamide is sourced from PubChem (CID 88575177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).