2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36ClN3O5S — CID 133248352

IUPAC2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O5S/c1-40-29-15-9-8-14-27(29)35(41(2,38)39)22-30(36)34(21-24-16-18-25(32)19-17-24)28(20-23-10-4-3-5-11-23)31(37)33-26-12-6-7-13-26/h3-5,8-11,14-19,26,28H,6-7,12-13,20-22H2,1-2H3,(H,33,37)
InChIKeyXDNDRNZIHRRERQ-UHFFFAOYSA-N
MW598.17 g/mol
LogP4.81
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248352) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248352
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O5S/c1-40-29-15-9-8-14-27(29)35(41(2,38)39)22-30(36)34(21-24-16-18-25(32)19-17-24)28(20-23-10-4-3-5-11-23)31(37)33-26-12-6-7-13-26/h3-5,8-11,14-19,26,28H,6-7,12-13,20-22H2,1-2H3,(H,33,37)
InChIKeyXDNDRNZIHRRERQ-UHFFFAOYSA-N
XLogP4.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.17
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248301
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177683
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099030
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505940
N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100605398
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100530711
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075409
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177692
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100535293
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177678
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125086968
N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263852

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248352) is 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is XDNDRNZIHRRERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-40-29-15-9-8-14-27(29)35(41(2,38)39)22-30(36)34(21-24-16-18-25(32)19-17-24)28(20-23-10-4-3-5-11-23)31(37)33-26-12-6-7-13-26/h3-5,8-11,14-19,26,28H,6-7,12-13,20-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 598.17 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).