2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C34H42F2N4O7S2 — CID 126734199

About 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 126734199) has the molecular formula C34H42F2N4O7S2 and a molecular weight of 720.86 g/mol. Its IUPAC name is 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 126734199
• Molecular Formula: C34H42F2N4O7S2
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.25
• IUPAC Name: 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C2CCC3CC1OC3OC2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)25-7-8-26-30(14-25)48-33(38-26)37-24-5-6-24)16-28(41)27(11-19-9-22(35)13-23(36)10-19)39-34(42)47-31-21-4-3-20-12-29(31)46-32(20)45-17-21/h7-10,13-14,18,20-21,24,27-29,31-32,41H,3-6,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,21?,27-,28+,29?,31?,32?/m0/s1
• InChIKey: WCTRZSJMMJMXRQ-HLPLQTMNSA-N
• XLogP: 5.03
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 126734199) is 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C2CCC3CC1OC3OC2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The InChIKey is WCTRZSJMMJMXRQ-HLPLQTMNSA-N. The full InChI is InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)25-7-8-26-30(14-25)48-33(38-26)37-24-5-6-24)16-28(41)27(11-19-9-22(35)13-23(36)10-19)39-34(42)47-31-21-4-3-20-12-29(31)46-32(20)45-17-21/h7-10,13-14,18,20-21,24,27-29,31-32,41H,3-6,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,21?,27-,28+,29?,31?,32?/m0/s1.

What are the key properties of 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 720.86 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 126734199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).