2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H41N3O5S — CID 133232651

IUPAC2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(23-29-14-7-5-8-15-29)38(25-30-16-12-11-13-28(30)3)35(40)26-39(45(4,42)43)31-19-21-33(22-20-31)44-32-17-9-6-10-18-32/h5-22,27,34H,23-26H2,1-4H3,(H,37,41)
InChIKeyOBVFFIFZEREIRQ-UHFFFAOYSA-N
MW627.81 g/mol
LogP5.97
Rot. Bonds14

About 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133232651) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133232651
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC Name2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(23-29-14-7-5-8-15-29)38(25-30-16-12-11-13-28(30)3)35(40)26-39(45(4,42)43)31-19-21-33(22-20-31)44-32-17-9-6-10-18-32/h5-22,27,34H,23-26H2,1-4H3,(H,37,41)
InChIKeyOBVFFIFZEREIRQ-UHFFFAOYSA-N
XLogP5.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]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

(2R)-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080363
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233324
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084962
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744038
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225408
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125079640
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232723
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132685846
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212169
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740897
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072980
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132620413

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133232651) is 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is OBVFFIFZEREIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(23-29-14-7-5-8-15-29)38(25-30-16-12-11-13-28(30)3)35(40)26-39(45(4,42)43)31-19-21-33(22-20-31)44-32-17-9-6-10-18-32/h5-22,27,34H,23-26H2,1-4H3,(H,37,41).
What are the key properties of 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 627.81 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133232651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).