3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

C31H39FN4O5S — CID 69359366

About 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69359366) has the molecular formula C31H39FN4O5S and a molecular weight of 598.74 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69359366
• Molecular Formula: C31H39FN4O5S
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.26
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)ccc2F)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C31H39FN4O5S/c1-3-34-25-16-23(17-26(19-25)36-13-7-8-14-42(36,39)40)31(38)35-29(15-22-9-5-4-6-10-22)30(37)21-33-20-24-18-27(41-2)11-12-28(24)32/h4-6,9-12,16-19,29-30,33-34,37H,3,7-8,13-15,20-21H2,1-2H3,(H,35,38)/t29-,30+/m0/s1
• InChIKey: RDVOCJMDQUNOCW-XZWHSSHBSA-N
• XLogP: 3.69
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69359366) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(OC)ccc2F)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The InChIKey is RDVOCJMDQUNOCW-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H39FN4O5S/c1-3-34-25-16-23(17-26(19-25)36-13-7-8-14-42(36,39)40)31(38)35-29(15-22-9-5-4-6-10-22)30(37)21-33-20-24-18-27(41-2)11-12-28(24)32/h4-6,9-12,16-19,29-30,33-34,37H,3,7-8,13-15,20-21H2,1-2H3,(H,35,38)/t29-,30+/m0/s1.

What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 598.74 g/mol, XLogP of 3.69, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(2-fluoro-5-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69359366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).