3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide

C37H49FN4O6S — CID 69484858

About 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide

3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 69484858) has the molecular formula C37H49FN4O6S and a molecular weight of 696.89 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 69484858
• Molecular Formula: C37H49FN4O6S
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.34
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: COc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NC(C)C)cc(N3CCCCS3(O)O)c1F)CC(C)(C)C2=O
• InChI: InChI=1S/C37H49FN4O6S/c1-23(2)40-25-18-29(34(38)32(19-25)42-15-9-10-16-49(42,46)47)36(45)41-30(17-24-11-7-6-8-12-24)33(43)22-39-31-21-37(3,4)35(44)27-14-13-26(48-5)20-28(27)31/h6-8,11-14,18-20,23,30-31,33,39-40,43,46-47H,9-10,15-17,21-22H2,1-5H3,(H,41,45)/t30-,31-,33+/m0/s1
• InChIKey: RHUHZLDJKBJFCO-MZSJJGOWSA-N
• XLogP: 6.57
• TPSA: 143.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide (CID 69484858) is 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is COc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NC(C)C)cc(N3CCCCS3(O)O)c1F)CC(C)(C)C2=O.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

The InChIKey is RHUHZLDJKBJFCO-MZSJJGOWSA-N. The full InChI is InChI=1S/C37H49FN4O6S/c1-23(2)40-25-18-29(34(38)32(19-25)42-15-9-10-16-49(42,46)47)36(45)41-30(17-24-11-7-6-8-12-24)33(43)22-39-31-21-37(3,4)35(44)27-14-13-26(48-5)20-28(27)31/h6-8,11-14,18-20,23,30-31,33,39-40,43,46-47H,9-10,15-17,21-22H2,1-5H3,(H,41,45)/t30-,31-,33+/m0/s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide?

3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 696.89 g/mol, XLogP of 6.57, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-2-fluoro-N-[(2S,3R)-3-hydroxy-4-[[(1S)-7-methoxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 69484858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).