N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 133258209) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name	N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID	133258209
Molecular Formula	C33H42ClN3O5S
Molecular Weight	628.24 g/mol
Exact Mass	627.25
IUPAC Name	N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILES	CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChI	InChI=1S/C33H42ClN3O5S/c1-5-6-20-35-33(39)30(22-26-11-8-7-9-12-26)36(24-27-16-14-25(2)15-17-27)32(38)13-10-21-37(43(4,40)41)28-18-19-31(42-3)29(34)23-28/h7-9,11-12,14-19,23,30H,5-6,10,13,20-22,24H2,1-4H3,(H,35,39)
InChIKey	JLGZALMEGCBVFP-UHFFFAOYSA-N
XLogP	5.76
TPSA	96.02 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	16
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 133258209) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is JLGZALMEGCBVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-5-6-20-35-33(39)30(22-26-11-8-7-9-12-26)36(24-27-16-14-25(2)15-17-27)32(38)13-10-21-37(43(4,40)41)28-18-19-31(42-3)29(34)23-28/h7-9,11-12,14-19,23,30H,5-6,10,13,20-22,24H2,1-4H3,(H,35,39).

What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 628.24 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133258209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).