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

C29H34ClN3O4 — CID 23648344

IUPAC5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=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
InChIKeyPWLIJBOOAOUCQG-VWLOTQADSA-N
MW524.06 g/mol
LogP5.91
Rot. Bonds11

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 Name5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide
PubChem CID23648344
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=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
InChIKeyPWLIJBOOAOUCQG-VWLOTQADSA-N
XLogP5.91
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).