5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide

C29H34ClN3O4 — CID 23648344

About 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 23648344) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide
• PubChem CID: 23648344
• Molecular Formula: C29H34ClN3O4
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.22
• IUPAC Name: 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide
• SMILES: COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C29H34ClN3O4/c1-36-24-13-11-23(12-14-24)31-17-18-32-28(34)25(19-20-5-3-2-4-6-20)33-29(35)27-16-15-26(37-27)21-7-9-22(30)10-8-21/h7-16,20,25,31H,2-6,17-19H2,1H3,(H,32,34)(H,33,35)/t25-/m0/s1
• InChIKey: PWLIJBOOAOUCQG-VWLOTQADSA-N
• XLogP: 5.91
• TPSA: 92.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 23648344) is 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide?

The InChIKey is PWLIJBOOAOUCQG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34ClN3O4/c1-36-24-13-11-23(12-14-24)31-17-18-32-28(34)25(19-20-5-3-2-4-6-20)33-29(35)27-16-15-26(37-27)21-7-9-22(30)10-8-21/h7-16,20,25,31H,2-6,17-19H2,1H3,(H,32,34)(H,33,35)/t25-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide?

5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 524.06 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 23648344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).