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

C26H32ClN3O5S — CID 125059845

IUPAC(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H32ClN3O5S/c1-18(26(33)28-22-11-5-6-12-22)29(16-21-9-4-7-14-24(21)27)25(32)17-30(36(3,34)35)23-13-8-10-20(15-23)19(2)31/h4,7-10,13-15,18,22H,5-6,11-12,16-17H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyTWFXWJPIKUSXLI-GOSISDBHSA-N
MW534.08 g/mol
LogP3.78
Rot. Bonds10

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

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125059845) has the molecular formula C26H32ClN3O5S and a molecular weight of 534.08 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125059845
Molecular FormulaC26H32ClN3O5S
Molecular Weight534.08 g/mol
Exact Mass533.18
IUPAC Name(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H32ClN3O5S/c1-18(26(33)28-22-11-5-6-12-22)29(16-21-9-4-7-14-24(21)27)25(32)17-30(36(3,34)35)23-13-8-10-20(15-23)19(2)31/h4,7-10,13-15,18,22H,5-6,11-12,16-17H2,1-3H3,(H,28,33)/t18-/m1/s1
InChIKeyTWFXWJPIKUSXLI-GOSISDBHSA-N
XLogP3.78
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100552939
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125089372
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
CID 125056368
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100551450
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061060
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132624706
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068171
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125049039
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125059303
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125083017
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132620119
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125059845) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is TWFXWJPIKUSXLI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32ClN3O5S/c1-18(26(33)28-22-11-5-6-12-22)29(16-21-9-4-7-14-24(21)27)25(32)17-30(36(3,34)35)23-13-8-10-20(15-23)19(2)31/h4,7-10,13-15,18,22H,5-6,11-12,16-17H2,1-3H3,(H,28,33)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 534.08 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125059845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).