(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C27H36ClN3O5S — CID 125057452

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O5S/c1-4-23(27(33)29-21-13-7-8-14-21)30(18-20-12-6-9-15-22(20)28)26(32)19-31(37(3,34)35)24-16-10-11-17-25(24)36-5-2/h6,9-12,15-17,21,23H,4-5,7-8,13-14,18-19H2,1-3H3,(H,29,33)/t23-/m1/s1
InChIKeyMELWLVDCYZXIBW-HSZRJFAPSA-N
MW550.12 g/mol
LogP4.37
Rot. Bonds12

About (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 125057452) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID125057452
Molecular FormulaC27H36ClN3O5S
Molecular Weight550.12 g/mol
Exact Mass549.21
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O5S/c1-4-23(27(33)29-21-13-7-8-14-21)30(18-20-12-6-9-15-22(20)28)26(32)19-31(37(3,34)35)24-16-10-11-17-25(24)36-5-2/h6,9-12,15-17,21,23H,4-5,7-8,13-14,18-19H2,1-3H3,(H,29,33)/t23-/m1/s1
InChIKeyMELWLVDCYZXIBW-HSZRJFAPSA-N
XLogP4.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.12
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132635394
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625902
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551268
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132624270
(2S)-2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexylbutanamide
CID 100551974
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629617
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630415
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125060512
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100530094
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125053313
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632829

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 125057452) is (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](CC)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is MELWLVDCYZXIBW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-4-23(27(33)29-21-13-7-8-14-21)30(18-20-12-6-9-15-22(20)28)26(32)19-31(37(3,34)35)24-16-10-11-17-25(24)36-5-2/h6,9-12,15-17,21,23H,4-5,7-8,13-14,18-19H2,1-3H3,(H,29,33)/t23-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 550.12 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 125057452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).