(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H39N3O4S — CID 125088370

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H39N3O4S/c1-27(2)24-36-35(40)33(23-29-13-7-4-8-14-29)37(25-30-15-9-5-10-16-30)34(39)26-38(31-21-19-28(3)20-22-31)43(41,42)32-17-11-6-12-18-32/h4-22,27,33H,23-26H2,1-3H3,(H,36,40)/t33-/m1/s1
InChIKeyUJJSZHAYWFZTOH-MGBGTMOVSA-N
MW597.78 g/mol
LogP5.60
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125088370) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125088370
Molecular FormulaC35H39N3O4S
Molecular Weight597.78 g/mol
Exact Mass597.27
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H39N3O4S/c1-27(2)24-36-35(40)33(23-29-13-7-4-8-14-29)37(25-30-15-9-5-10-16-30)34(39)26-38(31-21-19-28(3)20-22-31)43(41,42)32-17-11-6-12-18-32/h4-22,27,33H,23-26H2,1-3H3,(H,36,40)/t33-/m1/s1
InChIKeyUJJSZHAYWFZTOH-MGBGTMOVSA-N
XLogP5.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-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

2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211974
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086320
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211986
(2R)-2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125074519
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173302
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233335
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233211
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233210
(2S)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746537
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233223
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233267
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide
CID 132731435

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125088370) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is UJJSZHAYWFZTOH-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-27(2)24-36-35(40)33(23-29-13-7-4-8-14-29)37(25-30-15-9-5-10-16-30)34(39)26-38(31-21-19-28(3)20-22-31)43(41,42)32-17-11-6-12-18-32/h4-22,27,33H,23-26H2,1-3H3,(H,36,40)/t33-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 597.78 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125088370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).