5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide

C36H48FN3O5S — CID 69359703

About 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide

5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide (PubChem CID 69359703) has the molecular formula C36H48FN3O5S and a molecular weight of 653.86 g/mol. Its IUPAC name is 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69359703
• Molecular Formula: C36H48FN3O5S
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.33
• IUPAC Name: 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide
• SMILES: COc1cccc(C(C)(C)NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCCS3(O)O)c2F)c1
• InChI: InChI=1S/C36H48FN3O5S/c1-36(2,28-16-11-17-29(23-28)45-3)38-24-33(41)31(20-25-12-5-4-6-13-25)39-35(42)30-21-27(26-14-7-8-15-26)22-32(34(30)37)40-18-9-10-19-46(40,43)44/h4-6,11-13,16-17,21-23,26,31,33,38,41,43-44H,7-10,14-15,18-20,24H2,1-3H3,(H,39,42)/t31-,33-/m0/s1
• InChIKey: OEAATWQGDGZGGA-WEZIJMHWSA-N
• XLogP: 6.98
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide (CID 69359703) is 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide is COc1cccc(C(C)(C)NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCCS3(O)O)c2F)c1.

What is the InChIKey of 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide?

The InChIKey is OEAATWQGDGZGGA-WEZIJMHWSA-N. The full InChI is InChI=1S/C36H48FN3O5S/c1-36(2,28-16-11-17-29(23-28)45-3)38-24-33(41)31(20-25-12-5-4-6-13-25)39-35(42)30-21-27(26-14-7-8-15-26)22-32(34(30)37)40-18-9-10-19-46(40,43)44/h4-6,11-13,16-17,21-23,26,31,33,38,41,43-44H,7-10,14-15,18-20,24H2,1-3H3,(H,39,42)/t31-,33-/m0/s1.

What are the key properties of 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide?

5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 653.86 g/mol, XLogP of 6.98, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopentyl-3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3S)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69359703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).