2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

C28H38ClN3O5S — CID 132629322

IUPAC2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O5S/c1-4-26(28(34)30-23-8-5-6-9-23)31(20-21-11-13-22(29)14-12-21)27(33)10-7-19-32(38(3,35)36)24-15-17-25(37-2)18-16-24/h11-18,23,26H,4-10,19-20H2,1-3H3,(H,30,34)
InChIKeyXAKFOWUETUOESC-UHFFFAOYSA-N
MW564.15 g/mol
LogP4.76
Rot. Bonds13

About 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132629322) has the molecular formula C28H38ClN3O5S and a molecular weight of 564.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132629322
Molecular FormulaC28H38ClN3O5S
Molecular Weight564.15 g/mol
Exact Mass563.22
IUPAC Name2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O5S/c1-4-26(28(34)30-23-8-5-6-9-23)31(20-21-11-13-22(29)14-12-21)27(33)10-7-19-32(38(3,35)36)24-15-17-25(37-2)18-16-24/h11-18,23,26H,4-10,19-20H2,1-3H3,(H,30,34)
InChIKeyXAKFOWUETUOESC-UHFFFAOYSA-N
XLogP4.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.15
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056650
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132627277
(2R)-N-cyclohexyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600578
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134
N-cyclopentyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132628227
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637083
2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626616
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739006
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600536
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132617662

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (CID 132629322) is 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is XAKFOWUETUOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O5S/c1-4-26(28(34)30-23-8-5-6-9-23)31(20-21-11-13-22(29)14-12-21)27(33)10-7-19-32(38(3,35)36)24-15-17-25(37-2)18-16-24/h11-18,23,26H,4-10,19-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 564.15 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132629322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).