3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide

C29H39FN4O6S — CID 69377702

About 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 69377702) has the molecular formula C29H39FN4O6S and a molecular weight of 590.72 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 69377702
• Molecular Formula: C29H39FN4O6S
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.26
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOC(=O)C2)c(F)c(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C29H39FN4O6S/c1-19(2)32-22-15-23(28(30)25(16-22)34-11-6-7-13-41(34,38)39)29(37)33-24(14-20-8-4-3-5-9-20)26(35)18-31-21-10-12-40-27(36)17-21/h3-5,8-9,15-16,19,21,24,26,31-32,35H,6-7,10-14,17-18H2,1-2H3,(H,33,37)/t21?,24-,26+/m0/s1
• InChIKey: JMTOBYYZWCXOPK-HRFJKEBLSA-N
• XLogP: 2.57
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (CID 69377702) is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-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,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCOC(=O)C2)c(F)c(N2CCCCS2(=O)=O)c1.

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

The InChIKey is JMTOBYYZWCXOPK-HRFJKEBLSA-N. The full InChI is InChI=1S/C29H39FN4O6S/c1-19(2)32-22-15-23(28(30)25(16-22)34-11-6-7-13-41(34,38)39)29(37)33-24(14-20-8-4-3-5-9-20)26(35)18-31-21-10-12-40-27(36)17-21/h3-5,8-9,15-16,19,21,24,26,31-32,35H,6-7,10-14,17-18H2,1-2H3,(H,33,37)/t21?,24-,26+/m0/s1.

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

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 590.72 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 69377702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).