2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide

C28H33N3O5S — CID 133213745

IUPAC2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCCO)Cc1ccccc1
InChIInChI=1S/C28H33N3O5S/c1-37(35,36)30(20-24-13-7-3-8-14-24)22-27(33)31(21-25-15-9-4-10-16-25)26(28(34)29-17-18-32)19-23-11-5-2-6-12-23/h2-16,26,32H,17-22H2,1H3,(H,29,34)
InChIKeyTWIMMEZAUFPMDL-UHFFFAOYSA-N
MW523.66 g/mol
LogP2.20
Rot. Bonds13

About 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide (PubChem CID 133213745) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
PubChem CID133213745
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCCO)Cc1ccccc1
InChIInChI=1S/C28H33N3O5S/c1-37(35,36)30(20-24-13-7-3-8-14-24)22-27(33)31(21-25-15-9-4-10-16-25)26(28(34)29-17-18-32)19-23-11-5-2-6-12-23/h2-16,26,32H,17-22H2,1H3,(H,29,34)
InChIKeyTWIMMEZAUFPMDL-UHFFFAOYSA-N
XLogP2.20
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-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-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133213770
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213744
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133236254
N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 125046408
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 125047305
2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133215004
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236247
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 133213974
(2R)-2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738454
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133214480
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125047392

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide (CID 133213745) is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCCO)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide?
The InChIKey is TWIMMEZAUFPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-37(35,36)30(20-24-13-7-3-8-14-24)22-27(33)31(21-25-15-9-4-10-16-25)26(28(34)29-17-18-32)19-23-11-5-2-6-12-23/h2-16,26,32H,17-22H2,1H3,(H,29,34).
What are the key properties of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide?
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide has a molecular weight of 523.66 g/mol, XLogP of 2.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 133213745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).