3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate

C39H53FN3O11PS2 — CID 162030312

About 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate (PubChem CID 162030312) has the molecular formula C39H53FN3O11PS2 and a molecular weight of 853.97 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate.

Molecular Properties

• Compound Name: 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate
• PubChem CID: 162030312
• Molecular Formula: C39H53FN3O11PS2
• Molecular Weight: 853.97 g/mol
• Exact Mass: 853.28
• IUPAC Name: 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate
• SMILES: CCOP(=O)(COc1ccc(C[C@H](CC(=O)OC2C3COC4OCC2C4C3)[C@H](O)CN(CC(C)(C)F)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)cc1)OCC
• InChI: InChI=1S/C39H53FN3O11PS2/c1-5-52-55(46,53-6-2)23-51-28-11-7-24(8-12-28)15-25(17-35(45)54-36-26-16-30-31(36)21-50-37(30)49-20-26)33(44)19-43(22-39(3,4)40)57(47,48)29-13-14-32-34(18-29)56-38(42-32)41-27-9-10-27/h7-8,11-14,18,25-27,30-31,33,36-37,44H,5-6,9-10,15-17,19-23H2,1-4H3,(H,41,42)/t25-,26?,30?,31?,33-,36?,37?/m1/s1
• InChIKey: VGSGNROFTWYZBO-YPXPBJGDSA-N
• XLogP: 6.37
• TPSA: 172.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.97
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
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 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate?

The IUPAC name of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate (CID 162030312) is 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate.

What is the SMILES notation for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate?

The canonical SMILES for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate is CCOP(=O)(COc1ccc(C[C@H](CC(=O)OC2C3COC4OCC2C4C3)[C@H](O)CN(CC(C)(C)F)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)cc1)OCC.

What is the InChIKey of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate?

The InChIKey is VGSGNROFTWYZBO-YPXPBJGDSA-N. The full InChI is InChI=1S/C39H53FN3O11PS2/c1-5-52-55(46,53-6-2)23-51-28-11-7-24(8-12-28)15-25(17-35(45)54-36-26-16-30-31(36)21-50-37(30)49-20-26)33(44)19-43(22-39(3,4)40)57(47,48)29-13-14-32-34(18-29)56-38(42-32)41-27-9-10-27/h7-8,11-14,18,25-27,30-31,33,36-37,44H,5-6,9-10,15-17,19-23H2,1-4H3,(H,41,42)/t25-,26?,30?,31?,33-,36?,37?/m1/s1.

What are the key properties of 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate?

3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate has a molecular weight of 853.97 g/mol, XLogP of 6.37, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-fluoro-2-methylpropyl)amino]-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-4-hydroxypentanoate is sourced from PubChem (CID 162030312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).