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

C32H40ClN3O5S — CID 133231706

IUPACN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C32H40ClN3O5S/c1-4-5-21-34-32(38)29(23-25-12-7-6-8-13-25)35(24-26-17-19-27(33)20-18-26)31(37)16-11-22-36(42(3,39)40)28-14-9-10-15-30(28)41-2/h6-10,12-15,17-20,29H,4-5,11,16,21-24H2,1-3H3,(H,34,38)
InChIKeySROMCUHEOIYJGQ-UHFFFAOYSA-N
MW614.21 g/mol
LogP5.45
Rot. Bonds16

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

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133231706) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133231706
Molecular FormulaC32H40ClN3O5S
Molecular Weight614.21 g/mol
Exact Mass613.24
IUPAC NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C32H40ClN3O5S/c1-4-5-21-34-32(38)29(23-25-12-7-6-8-13-25)35(24-26-17-19-27(33)20-18-26)31(37)16-11-22-36(42(3,39)40)28-14-9-10-15-30(28)41-2/h6-10,12-15,17-20,29H,4-5,11,16,21-24H2,1-3H3,(H,34,38)
InChIKeySROMCUHEOIYJGQ-UHFFFAOYSA-N
XLogP5.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133207293
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 133231715
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100640916
N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100605398
N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132632580
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258270
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 100614941
(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100542387
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 133231693
4-(2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132631961
(2S)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656480

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 133231706) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is SROMCUHEOIYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-4-5-21-34-32(38)29(23-25-12-7-6-8-13-25)35(24-26-17-19-27(33)20-18-26)31(37)16-11-22-36(42(3,39)40)28-14-9-10-15-30(28)41-2/h6-10,12-15,17-20,29H,4-5,11,16,21-24H2,1-3H3,(H,34,38).
What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.45, 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]-N-[(4-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133231706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).