(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide

C27H37ClN4O4S — CID 125102466

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C27H37ClN4O4S/c1-19-13-14-20(2)25(15-19)32(37(35,36)30(4)5)18-26(33)31(17-22-9-8-10-23(28)16-22)21(3)27(34)29-24-11-6-7-12-24/h8-10,13-16,21,24H,6-7,11-12,17-18H2,1-5H3,(H,29,34)/t21-/m1/s1
InChIKeyVXKZXFFTRVHUBU-OAQYLSRUSA-N
MW549.14 g/mol
LogP4.05
Rot. Bonds10

About (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125102466) has the molecular formula C27H37ClN4O4S and a molecular weight of 549.14 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125102466
Molecular FormulaC27H37ClN4O4S
Molecular Weight549.14 g/mol
Exact Mass548.22
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C27H37ClN4O4S/c1-19-13-14-20(2)25(15-19)32(37(35,36)30(4)5)18-26(33)31(17-22-9-8-10-23(28)16-22)21(3)27(34)29-24-11-6-7-12-24/h8-10,13-16,21,24H,6-7,11-12,17-18H2,1-5H3,(H,29,34)/t21-/m1/s1
InChIKeyVXKZXFFTRVHUBU-OAQYLSRUSA-N
XLogP4.05
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 125062426
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248073
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177456
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261681
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198339
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 100551668
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628829
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-cyclopentylpropanamide
CID 133198437
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248409
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125099468
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide (CID 125102466) is (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)N(C)C)c1.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is VXKZXFFTRVHUBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H37ClN4O4S/c1-19-13-14-20(2)25(15-19)32(37(35,36)30(4)5)18-26(33)31(17-22-9-8-10-23(28)16-22)21(3)27(34)29-24-11-6-7-12-24/h8-10,13-16,21,24H,6-7,11-12,17-18H2,1-5H3,(H,29,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 549.14 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125102466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).