3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide

C29H39FN4O5S — CID 11606640

About 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 11606640) has the molecular formula C29H39FN4O5S and a molecular weight of 574.72 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 11606640
• Molecular Formula: C29H39FN4O5S
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.26
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC2CCOCC2)c(F)c(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C29H39FN4O5S/c1-20(2)32-23-17-24(28(30)26(18-23)34-12-6-7-15-40(34,37)38)29(36)33-25(16-21-8-4-3-5-9-21)27(35)19-31-22-10-13-39-14-11-22/h3-5,8-9,17-18,20,22,25,31-32H,6-7,10-16,19H2,1-2H3,(H,33,36)/t25-/m0/s1
• InChIKey: JHUXCCDMXQKHGE-VWLOTQADSA-N
• XLogP: 3.25
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (CID 11606640) is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide.

What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC2CCOCC2)c(F)c(N2CCCCS2(=O)=O)c1.

What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The InChIKey is JHUXCCDMXQKHGE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39FN4O5S/c1-20(2)32-23-17-24(28(30)26(18-23)34-12-6-7-15-40(34,37)38)29(36)33-25(16-21-8-4-3-5-9-21)27(35)19-31-22-10-13-39-14-11-22/h3-5,8-9,17-18,20,22,25,31-32H,6-7,10-16,19H2,1-2H3,(H,33,36)/t25-/m0/s1.

What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 574.72 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-(oxan-4-ylamino)-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 11606640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).