N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C28H39N3O4S — CID 132621212

IUPACN-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-13-9-10-14-24)30(18-17-23-11-7-6-8-12-23)27(32)20-31(36(4,34)35)25-16-15-21(2)22(3)19-25/h6-8,11-12,15-16,19,24,26H,5,9-10,13-14,17-18,20H2,1-4H3,(H,29,33)
InChIKeyXZXZNWGISGFLBI-UHFFFAOYSA-N
MW513.70 g/mol
LogP3.98
Rot. Bonds11

About N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132621212) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132621212
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC NameN-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-13-9-10-14-24)30(18-17-23-11-7-6-8-12-23)27(32)20-31(36(4,34)35)25-16-15-21(2)22(3)19-25/h6-8,11-12,15-16,19,24,26H,5,9-10,13-14,17-18,20H2,1-4H3,(H,29,33)
InChIKeyXZXZNWGISGFLBI-UHFFFAOYSA-N
XLogP3.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624237
2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132619296
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602095
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639961
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132725670
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605588
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604433
N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132619650
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629402

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132621212) is N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is XZXZNWGISGFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-13-9-10-14-24)30(18-17-23-11-7-6-8-12-23)27(32)20-31(36(4,34)35)25-16-15-21(2)22(3)19-25/h6-8,11-12,15-16,19,24,26H,5,9-10,13-14,17-18,20H2,1-4H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 513.70 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132621212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).