(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide

C31H37N3O5S — CID 125046408

IUPAC(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1
InChIInChI=1S/C31H37N3O5S/c1-40(37,38)33(22-26-14-7-3-8-15-26)24-30(35)34(23-27-16-9-4-10-17-27)29(20-25-12-5-2-6-13-25)31(36)32-21-28-18-11-19-39-28/h2-10,12-17,28-29H,11,18-24H2,1H3,(H,32,36)/t28-,29+/m1/s1
InChIKeyHJXKMBONFHOSNY-WDYNHAJCSA-N
MW563.72 g/mol
LogP3.38
Rot. Bonds13

About (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide

(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide (PubChem CID 125046408) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
PubChem CID125046408
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1
InChIInChI=1S/C31H37N3O5S/c1-40(37,38)33(22-26-14-7-3-8-15-26)24-30(35)34(23-27-16-9-4-10-17-27)29(20-25-12-5-2-6-13-25)31(36)32-21-28-18-11-19-39-28/h2-10,12-17,28-29H,11,18-24H2,1H3,(H,32,36)/t28-,29+/m1/s1
InChIKeyHJXKMBONFHOSNY-WDYNHAJCSA-N
XLogP3.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 125081613
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046171
2-[benzyl-(2-phenoxyacetyl)amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133214204
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
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
CID 133215130
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213744
(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046992
2-[methylsulfonyl(2-phenylethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 963775
N-benzyl-N-methyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149620
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133236378
(2R)-2-(N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 51711069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide (CID 125046408) is (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?
The InChIKey is HJXKMBONFHOSNY-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-40(37,38)33(22-26-14-7-3-8-15-26)24-30(35)34(23-27-16-9-4-10-17-27)29(20-25-12-5-2-6-13-25)31(36)32-21-28-18-11-19-39-28/h2-10,12-17,28-29H,11,18-24H2,1H3,(H,32,36)/t28-,29+/m1/s1.
What are the key properties of (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide?
(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 563.72 g/mol, XLogP of 3.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 125046408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).