2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide

C29H40ClN3O5S — CID 132631682

IUPAC2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O5S/c1-4-26(29(35)31-23-13-8-9-14-23)32(20-18-22-11-6-5-7-12-22)28(34)15-10-19-33(39(3,36)37)24-16-17-27(38-2)25(30)21-24/h5-7,11-12,16-17,21,23,26H,4,8-10,13-15,18-20H2,1-3H3,(H,31,35)
InChIKeyZDYNNLIRRJHNIP-UHFFFAOYSA-N
MW578.18 g/mol
LogP4.80
Rot. Bonds14

About 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide (PubChem CID 132631682) has the molecular formula C29H40ClN3O5S and a molecular weight of 578.18 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide
PubChem CID132631682
Molecular FormulaC29H40ClN3O5S
Molecular Weight578.18 g/mol
Exact Mass577.24
IUPAC Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O5S/c1-4-26(29(35)31-23-13-8-9-14-23)32(20-18-22-11-6-5-7-12-22)28(34)15-10-19-33(39(3,36)37)24-16-17-27(38-2)25(30)21-24/h5-7,11-12,16-17,21,23,26H,4,8-10,13-15,18-20H2,1-3H3,(H,31,35)
InChIKeyZDYNNLIRRJHNIP-UHFFFAOYSA-N
XLogP4.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.18
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629346
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637083
(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579899
N-cyclopentyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626780
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125095960
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132623254
N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132630532
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133177768
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133248731
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125075973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide (CID 132631682) is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
The InChIKey is ZDYNNLIRRJHNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O5S/c1-4-26(29(35)31-23-13-8-9-14-23)32(20-18-22-11-6-5-7-12-22)28(34)15-10-19-33(39(3,36)37)24-16-17-27(38-2)25(30)21-24/h5-7,11-12,16-17,21,23,26H,4,8-10,13-15,18-20H2,1-3H3,(H,31,35).
What are the key properties of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide?
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide has a molecular weight of 578.18 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132631682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).