(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C27H35Cl2N3O4S — CID 125055280

IUPAC(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H35Cl2N3O4S/c1-4-19-10-14-23(15-11-19)32(37(3,35)36)18-26(33)31(17-20-12-13-21(28)16-24(20)29)25(5-2)27(34)30-22-8-6-7-9-22/h10-16,22,25H,4-9,17-18H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyHNYLBIUEECKZFS-RUZDIDTESA-N
MW568.57 g/mol
LogP5.19
Rot. Bonds11

About (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125055280) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID125055280
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H35Cl2N3O4S/c1-4-19-10-14-23(15-11-19)32(37(3,35)36)18-26(33)31(17-20-12-13-21(28)16-24(20)29)25(5-2)27(34)30-22-8-6-7-9-22/h10-16,22,25H,4-9,17-18H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyHNYLBIUEECKZFS-RUZDIDTESA-N
XLogP5.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100572761
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633482
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132628370
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100572010
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636116
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132686813
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132642991
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide
CID 132637850
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642537
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125050252
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100571823

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125055280) is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is HNYLBIUEECKZFS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-4-19-10-14-23(15-11-19)32(37(3,35)36)18-26(33)31(17-20-12-13-21(28)16-24(20)29)25(5-2)27(34)30-22-8-6-7-9-22/h10-16,22,25H,4-9,17-18H2,1-3H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 568.57 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125055280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).