(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C26H34ClN3O4S — CID 125100273

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C26H34ClN3O4S/c1-18-9-7-14-24(19(18)2)30(35(4,33)34)17-25(31)29(16-21-10-8-11-22(27)15-21)20(3)26(32)28-23-12-5-6-13-23/h7-11,14-15,20,23H,5-6,12-13,16-17H2,1-4H3,(H,28,32)/t20-/m1/s1
InChIKeySTVURNVSSHYANT-HXUWFJFHSA-N
MW520.10 g/mol
LogP4.20
Rot. Bonds9

About (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125100273) has the molecular formula C26H34ClN3O4S and a molecular weight of 520.10 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125100273
Molecular FormulaC26H34ClN3O4S
Molecular Weight520.10 g/mol
Exact Mass519.20
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C26H34ClN3O4S/c1-18-9-7-14-24(19(18)2)30(35(4,33)34)17-25(31)29(16-21-10-8-11-22(27)15-21)20(3)26(32)28-23-12-5-6-13-23/h7-11,14-15,20,23H,5-6,12-13,16-17H2,1-4H3,(H,28,32)/t20-/m1/s1
InChIKeySTVURNVSSHYANT-HXUWFJFHSA-N
XLogP4.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125096722
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627699
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198339
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125050484
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125097572
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081728
2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261717
(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125060209
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100550659
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125072110
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500672

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125100273) is (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is STVURNVSSHYANT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34ClN3O4S/c1-18-9-7-14-24(19(18)2)30(35(4,33)34)17-25(31)29(16-21-10-8-11-22(27)15-21)20(3)26(32)28-23-12-5-6-13-23/h7-11,14-15,20,23H,5-6,12-13,16-17H2,1-4H3,(H,28,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 520.10 g/mol, XLogP of 4.20, 9 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-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125100273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).