2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide

C29H33N3O4S — CID 133213744

IUPAC2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H33N3O4S/c1-3-19-30-29(34)27(20-24-13-7-4-8-14-24)32(22-26-17-11-6-12-18-26)28(33)23-31(37(2,35)36)21-25-15-9-5-10-16-25/h3-18,27H,1,19-23H2,2H3,(H,30,34)
InChIKeyBXVZFBGSEVEUOO-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.39
Rot. Bonds13

About 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide (PubChem CID 133213744) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
PubChem CID133213744
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H33N3O4S/c1-3-19-30-29(34)27(20-24-13-7-4-8-14-24)32(22-26-17-11-6-12-18-26)28(33)23-31(37(2,35)36)21-25-15-9-5-10-16-25/h3-18,27H,1,19-23H2,2H3,(H,30,34)
InChIKeyBXVZFBGSEVEUOO-UHFFFAOYSA-N
XLogP3.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133213770
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133236254
(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
N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236247
(2R)-2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738454
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213876
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125047392
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 133213974
2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624512

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide (CID 133213744) is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
The InChIKey is BXVZFBGSEVEUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-3-19-30-29(34)27(20-24-13-7-4-8-14-24)32(22-26-17-11-6-12-18-26)28(33)23-31(37(2,35)36)21-25-15-9-5-10-16-25/h3-18,27H,1,19-23H2,2H3,(H,30,34).
What are the key properties of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide?
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide has a molecular weight of 519.67 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 133213744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).