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

C32H39FN4O5S — CID 11520054

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

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 11520054) has the molecular formula C32H39FN4O5S and a molecular weight of 610.75 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-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-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 11520054
• Molecular Formula: C32H39FN4O5S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.26
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: COc1cccc(CNCC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC(C)C)cc(N3CCCCS3(=O)=O)c2F)c1
• InChI: InChI=1S/C32H39FN4O5S/c1-22(2)35-25-18-27(31(33)29(19-25)37-14-7-8-15-43(37,40)41)32(39)36-28(17-23-10-5-4-6-11-23)30(38)21-34-20-24-12-9-13-26(16-24)42-3/h4-6,9-13,16,18-19,22,28,34-35H,7-8,14-15,17,20-21H2,1-3H3,(H,36,39)/t28-/m0/s1
• InChIKey: DVYDDWHDSMOZRU-NDEPHWFRSA-N
• XLogP: 4.28
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	4.28
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-[(3-methoxyphenyl)methylamino]-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-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (CID 11520054) is 3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-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-[(3-methoxyphenyl)methylamino]-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-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is COc1cccc(CNCC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC(C)C)cc(N3CCCCS3(=O)=O)c2F)c1.

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

The InChIKey is DVYDDWHDSMOZRU-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39FN4O5S/c1-22(2)35-25-18-27(31(33)29(19-25)37-14-7-8-15-43(37,40)41)32(39)36-28(17-23-10-5-4-6-11-23)30(38)21-34-20-24-12-9-13-26(16-24)42-3/h4-6,9-13,16,18-19,22,28,34-35H,7-8,14-15,17,20-21H2,1-3H3,(H,36,39)/t28-/m0/s1.

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

3-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 610.75 g/mol, XLogP of 4.28, 13 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-[(3-methoxyphenyl)methylamino]-3-oxo-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 11520054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).