(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H33N3O6S — CID 100688839

IUPAC(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H33N3O6S/c1-4-39(35,36)32(24-14-15-26-27(17-24)38-20-37-26)19-28(33)31(18-23-12-10-21(2)11-13-23)25(29(34)30-3)16-22-8-6-5-7-9-22/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)/t25-/m0/s1
InChIKeyFEACXXCZSOFAKV-VWLOTQADSA-N
MW551.67 g/mol
LogP3.27
Rot. Bonds11

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100688839) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100688839
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H33N3O6S/c1-4-39(35,36)32(24-14-15-26-27(17-24)38-20-37-26)19-28(33)31(18-23-12-10-21(2)11-13-23)25(29(34)30-3)16-22-8-6-5-7-9-22/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)/t25-/m0/s1
InChIKeyFEACXXCZSOFAKV-VWLOTQADSA-N
XLogP3.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-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-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054032
(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688252
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627135
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088845
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100603105
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688222
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132631859
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100574480
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132629479
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233381
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132733839
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100688839) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is FEACXXCZSOFAKV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-4-39(35,36)32(24-14-15-26-27(17-24)38-20-37-26)19-28(33)31(18-23-12-10-21(2)11-13-23)25(29(34)30-3)16-22-8-6-5-7-9-22/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 551.67 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100688839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).