N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C31H39N5O5S2 — CID 75114455

About N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 75114455) has the molecular formula C31H39N5O5S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 75114455
• Molecular Formula: C31H39N5O5S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NC(Cc3ccccc3)C(O)C3CCCN3)cc(N(C)S(C)(=O)=O)c2)n1
• InChI: InChI=1S/C31H39N5O5S2/c1-20-19-42-30(33-20)27-12-8-14-36(27)31(39)23-16-22(17-24(18-23)35(2)43(3,40)41)29(38)34-26(15-21-9-5-4-6-10-21)28(37)25-11-7-13-32-25/h4-6,9-10,16-19,25-28,32,37H,7-8,11-15H2,1-3H3,(H,34,38)
• InChIKey: LFZPQYPACOZIAQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 75114455) is N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NC(Cc3ccccc3)C(O)C3CCCN3)cc(N(C)S(C)(=O)=O)c2)n1.

What is the InChIKey of N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is LFZPQYPACOZIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S2/c1-20-19-42-30(33-20)27-12-8-14-36(27)31(39)23-16-22(17-24(18-23)35(2)43(3,40)41)29(38)34-26(15-21-9-5-4-6-10-21)28(37)25-11-7-13-32-25/h4-6,9-10,16-19,25-28,32,37H,7-8,11-15H2,1-3H3,(H,34,38).

What are the key properties of N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 625.82 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-3-phenyl-1-pyrrolidin-2-ylpropan-2-yl)-3-[methyl(methylsulfonyl)amino]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 75114455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).