3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

C34H45N3O6S — CID 69360415

About 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69360415) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69360415
• Molecular Formula: C34H45N3O6S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.30
• IUPAC Name: 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: COc1cc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCS3(O)O)c2)cc(OC)c1
• InChI: InChI=1S/C34H45N3O6S/c1-42-30-15-25(16-31(21-30)43-2)22-35-23-33(38)32(17-24-9-4-3-5-10-24)36-34(39)28-18-27(26-11-6-7-12-26)19-29(20-28)37-13-8-14-44(37,40)41/h3-5,9-10,15-16,18-21,26,32-33,35,38,40-41H,6-8,11-14,17,22-23H2,1-2H3,(H,36,39)/t32-,33-/m0/s1
• InChIKey: OSCDKANNLANCNN-LQJZCPKCSA-N
• XLogP: 5.73
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69360415) is 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is COc1cc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCS3(O)O)c2)cc(OC)c1.

What is the InChIKey of 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The InChIKey is OSCDKANNLANCNN-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-42-30-15-25(16-31(21-30)43-2)22-35-23-33(38)32(17-24-9-4-3-5-10-24)36-34(39)28-18-27(26-11-6-7-12-26)19-29(20-28)37-13-8-14-44(37,40)41/h3-5,9-10,15-16,18-21,26,32-33,35,38,40-41H,6-8,11-14,17,22-23H2,1-2H3,(H,36,39)/t32-,33-/m0/s1.

What are the key properties of 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 623.82 g/mol, XLogP of 5.73, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69360415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).