2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C34H42ClN3O4S — CID 133247726

IUPAC2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C34H42ClN3O4S/c1-34(2,3)27-18-20-29(21-19-27)38(43(4,41)42)24-32(39)37(23-26-14-8-11-17-30(26)35)31(22-25-12-6-5-7-13-25)33(40)36-28-15-9-10-16-28/h5-8,11-14,17-21,28,31H,9-10,15-16,22-24H2,1-4H3,(H,36,40)
InChIKeyYNXWOIKYAKPEHD-UHFFFAOYSA-N
MW624.25 g/mol
LogP6.10
Rot. Bonds11

About 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133247726) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133247726
Molecular FormulaC34H42ClN3O4S
Molecular Weight624.25 g/mol
Exact Mass623.26
IUPAC Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C34H42ClN3O4S/c1-34(2,3)27-18-20-29(21-19-27)38(43(4,41)42)24-32(39)37(23-26-14-8-11-17-30(26)35)31(22-25-12-6-5-7-13-25)33(40)36-28-15-9-10-16-28/h5-8,11-14,17-21,28,31H,9-10,15-16,22-24H2,1-4H3,(H,36,40)
InChIKeyYNXWOIKYAKPEHD-UHFFFAOYSA-N
XLogP6.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093653
(2R)-2-[benzyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125091838
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592447
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125068346
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251468
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502108
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095139
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097938
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093326
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125089144
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087896
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100539887

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133247726) is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CC(C)(C)c1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is YNXWOIKYAKPEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-34(2,3)27-18-20-29(21-19-27)38(43(4,41)42)24-32(39)37(23-26-14-8-11-17-30(26)35)31(22-25-12-6-5-7-13-25)33(40)36-28-15-9-10-16-28/h5-8,11-14,17-21,28,31H,9-10,15-16,22-24H2,1-4H3,(H,36,40).
What are the key properties of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 624.25 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133247726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).