3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C31H38N4O4S — CID 67556399

About 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 67556399) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 67556399
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• SMILES: CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2CCCN2)cc(N(C)S(C)=O)c1)c1ccccc1
• InChI: InChI=1S/C31H38N4O4S/c1-21(23-13-8-5-9-14-23)33-30(37)24-18-25(20-26(19-24)35(2)40(3)39)31(38)34-28(17-22-11-6-4-7-12-22)29(36)27-15-10-16-32-27/h4-9,11-14,18-21,27-29,32,36H,10,15-17H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: POLVCAPXEPRANR-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 67556399) is 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C2CCCN2)cc(N(C)S(C)=O)c1)c1ccccc1.

What is the InChIKey of 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The InChIKey is POLVCAPXEPRANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-21(23-13-8-5-9-14-23)33-30(37)24-18-25(20-26(19-24)35(2)40(3)39)31(38)34-28(17-22-11-6-4-7-12-22)29(36)27-15-10-16-32-27/h4-9,11-14,18-21,27-29,32,36H,10,15-17H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 562.74 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-5-[methyl(methylsulfinyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 67556399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).