3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide

C29H40FN5O4S — CID 69361570

About 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide

3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide (PubChem CID 69361570) has the molecular formula C29H40FN5O4S and a molecular weight of 573.74 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide
• PubChem CID: 69361570
• Molecular Formula: C29H40FN5O4S
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.28
• IUPAC Name: 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide
• SMILES: CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCS2(O)O)c1
• InChI: InChI=1S/C29H40FN5O4S/c1-3-9-22-14-24(28(30)26(16-22)35-12-8-13-40(35,38)39)29(37)33-25(15-21-10-6-5-7-11-21)27(36)19-31-17-23-18-32-34(4-2)20-23/h5-7,10-11,14,16,18,20,25,27,31,36,38-39H,3-4,8-9,12-13,15,17,19H2,1-2H3,(H,33,37)/t25-,27+/m0/s1
• InChIKey: SDTKZCPJPNMECI-AHKZPQOWSA-N
• XLogP: 4.36
• TPSA: 122.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide?

The IUPAC name of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide (CID 69361570) is 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide.

What is the SMILES notation for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide?

The canonical SMILES for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide is CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide?

The InChIKey is SDTKZCPJPNMECI-AHKZPQOWSA-N. The full InChI is InChI=1S/C29H40FN5O4S/c1-3-9-22-14-24(28(30)26(16-22)35-12-8-13-40(35,38)39)29(37)33-25(15-21-10-6-5-7-11-21)27(36)19-31-17-23-18-32-34(4-2)20-23/h5-7,10-11,14,16,18,20,25,27,31,36,38-39H,3-4,8-9,12-13,15,17,19H2,1-2H3,(H,33,37)/t25-,27+/m0/s1.

What are the key properties of 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide?

3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide has a molecular weight of 573.74 g/mol, XLogP of 4.36, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-5-propylbenzamide is sourced from PubChem (CID 69361570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).