(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C32H41N3O4S — CID 125088782

IUPAC(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C32H41N3O4S/c1-23(2)20-33-32(37)30(19-27-12-8-7-9-13-27)34(21-28-17-15-24(3)16-18-28)31(36)22-35(40(6,38)39)29-14-10-11-25(4)26(29)5/h7-18,23,30H,19-22H2,1-6H3,(H,33,37)/t30-/m1/s1
InChIKeyVKNCWCXIOVPZEQ-SSEXGKCCSA-N
MW563.76 g/mol
LogP4.79
Rot. Bonds12

About (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125088782) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125088782
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C32H41N3O4S/c1-23(2)20-33-32(37)30(19-27-12-8-7-9-13-27)34(21-28-17-15-24(3)16-18-28)31(36)22-35(40(6,38)39)29-14-10-11-25(4)26(29)5/h7-18,23,30H,19-22H2,1-6H3,(H,33,37)/t30-/m1/s1
InChIKeyVKNCWCXIOVPZEQ-SSEXGKCCSA-N
XLogP4.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[benzyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739259
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192141
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622308
(2S)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100686247
N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258134
(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125090671
2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212013
2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232675
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125090140
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067605
(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065191
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100503367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125088782) is (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is VKNCWCXIOVPZEQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-23(2)20-33-32(37)30(19-27-12-8-7-9-13-27)34(21-28-17-15-24(3)16-18-28)31(36)22-35(40(6,38)39)29-14-10-11-25(4)26(29)5/h7-18,23,30H,19-22H2,1-6H3,(H,33,37)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 563.76 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125088782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).