2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate

C38H52FN4O11PS2 — CID 123396504

About 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 123396504) has the molecular formula C38H52FN4O11PS2 and a molecular weight of 854.96 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 123396504
• Molecular Formula: C38H52FN4O11PS2
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.28
• IUPAC Name: 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: CCOP(=O)(COc1ccc(CC(NC(=O)OC2C3COC4OC2CC4C3)C(O)CN(CC(C)(C)F)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)cc1)OCC
• InChI: InChI=1S/C38H52FN4O11PS2/c1-5-51-55(46,52-6-2)22-50-27-11-7-23(8-12-27)15-30(42-37(45)54-34-25-16-24-17-32(34)53-35(24)49-20-25)31(44)19-43(21-38(3,4)39)57(47,48)28-13-14-29-33(18-28)56-36(41-29)40-26-9-10-26/h7-8,11-14,18,24-26,30-32,34-35,44H,5-6,9-10,15-17,19-22H2,1-4H3,(H,40,41)(H,42,45)
• InChIKey: GYHRRXNONALNEK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 184.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate (CID 123396504) is 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate is CCOP(=O)(COc1ccc(CC(NC(=O)OC2C3COC4OC2CC4C3)C(O)CN(CC(C)(C)F)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)cc1)OCC.

What is the InChIKey of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is GYHRRXNONALNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52FN4O11PS2/c1-5-51-55(46,52-6-2)22-50-27-11-7-23(8-12-27)15-30(42-37(45)54-34-25-16-24-17-32(34)53-35(24)49-20-25)31(44)19-43(21-38(3,4)39)57(47,48)28-13-14-29-33(18-28)56-36(41-29)40-26-9-10-26/h7-8,11-14,18,24-26,30-32,34-35,44H,5-6,9-10,15-17,19-22H2,1-4H3,(H,40,41)(H,42,45).

What are the key properties of 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate?

2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 854.96 g/mol, XLogP of 6.06, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dioxatricyclo[4.3.1.03,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 123396504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).