3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C32H39N5O5S2 — CID 45381610

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 45381610) has the molecular formula C32H39N5O5S2 and a molecular weight of 637.83 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 45381610
• Molecular Formula: C32H39N5O5S2
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.24
• IUPAC Name: 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@@H]3CCCN3)cc(N3CCCS3(=O)=O)c2)n1
• InChI: InChI=1S/C32H39N5O5S2/c1-21-20-43-31(34-21)28-11-6-13-36(28)32(40)24-17-23(18-25(19-24)37-14-7-15-44(37,41)42)30(39)35-27(16-22-8-3-2-4-9-22)29(38)26-10-5-12-33-26/h2-4,8-9,17-20,26-29,33,38H,5-7,10-16H2,1H3,(H,35,39)/t26-,27+,28+,29+/m0/s1
• InChIKey: HEEDPGGHXAGDQT-AMSOURPBSA-N
• XLogP: 3.42
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 45381610) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@@H]3CCCN3)cc(N3CCCS3(=O)=O)c2)n1.

What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is HEEDPGGHXAGDQT-AMSOURPBSA-N. The full InChI is InChI=1S/C32H39N5O5S2/c1-21-20-43-31(34-21)28-11-6-13-36(28)32(40)24-17-23(18-25(19-24)37-14-7-15-44(37,41)42)30(39)35-27(16-22-8-3-2-4-9-22)29(38)26-10-5-12-33-26/h2-4,8-9,17-20,26-29,33,38H,5-7,10-16H2,1H3,(H,35,39)/t26-,27+,28+,29+/m0/s1.

What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 637.83 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 45381610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).