2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

C29H40ClN3O5S — CID 132631690

IUPAC2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O5S/c1-5-26(29(35)31-24-11-6-7-12-24)32(20-22-10-8-13-25(18-22)38-3)28(34)14-9-17-33(39(4,36)37)27-19-23(30)16-15-21(27)2/h8,10,13,15-16,18-19,24,26H,5-7,9,11-12,14,17,20H2,1-4H3,(H,31,35)
InChIKeyOPZWELSGHIZXDI-UHFFFAOYSA-N
MW578.18 g/mol
LogP5.07
Rot. Bonds13

About 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide

2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132631690) has the molecular formula C29H40ClN3O5S and a molecular weight of 578.18 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132631690
Molecular FormulaC29H40ClN3O5S
Molecular Weight578.18 g/mol
Exact Mass577.24
IUPAC Name2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O5S/c1-5-26(29(35)31-24-11-6-7-12-24)32(20-22-10-8-13-25(18-22)38-3)28(34)14-9-17-33(39(4,36)37)27-19-23(30)16-15-21(27)2/h8,10,13,15-16,18-19,24,26H,5-7,9,11-12,14,17,20H2,1-4H3,(H,31,35)
InChIKeyOPZWELSGHIZXDI-UHFFFAOYSA-N
XLogP5.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.18
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629307
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134
N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132742421
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132628214
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132632024
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553393
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106739
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629613
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132685984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132631690) is 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is OPZWELSGHIZXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O5S/c1-5-26(29(35)31-24-11-6-7-12-24)32(20-22-10-8-13-25(18-22)38-3)28(34)14-9-17-33(39(4,36)37)27-19-23(30)16-15-21(27)2/h8,10,13,15-16,18-19,24,26H,5-7,9,11-12,14,17,20H2,1-4H3,(H,31,35).
What are the key properties of 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 578.18 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132631690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).