(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C29H41N3O4S — CID 100604433

IUPAC(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C29H41N3O4S/c1-5-26(29(34)30-25-17-10-7-11-18-25)31(20-19-24-15-8-6-9-16-24)27(33)21-32(37(4,35)36)28-22(2)13-12-14-23(28)3/h6,8-9,12-16,25-26H,5,7,10-11,17-21H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyMWYOBBBZSDDJOX-AREMUKBSSA-N
MW527.73 g/mol
LogP4.37
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 100604433) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID100604433
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C29H41N3O4S/c1-5-26(29(34)30-25-17-10-7-11-18-25)31(20-19-24-15-8-6-9-16-24)27(33)21-32(37(4,35)36)28-22(2)13-12-14-23(28)3/h6,8-9,12-16,25-26H,5,7,10-11,17-21H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyMWYOBBBZSDDJOX-AREMUKBSSA-N
XLogP4.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide with MolForge

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Related Compounds

N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132623208
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100604340
N-cyclopentyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621212
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132625901
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639961
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605153
N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132619648
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624237
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
(2S)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100565323
(2R)-N-cyclohexyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608121
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 100604433) is (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is MWYOBBBZSDDJOX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-5-26(29(34)30-25-17-10-7-11-18-25)31(20-19-24-15-8-6-9-16-24)27(33)21-32(37(4,35)36)28-22(2)13-12-14-23(28)3/h6,8-9,12-16,25-26H,5,7,10-11,17-21H2,1-4H3,(H,30,34)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 527.73 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100604433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).