3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate

C34H42F2N4O6S2 — CID 126734272

About 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate

3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate (PubChem CID 126734272) has the molecular formula C34H42F2N4O6S2 and a molecular weight of 704.86 g/mol. Its IUPAC name is 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
• PubChem CID: 126734272
• Molecular Formula: C34H42F2N4O6S2
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.25
• IUPAC Name: 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
• SMILES: CC(C)CN(CC[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C2CCC3C(OC2)OCC31)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C34H42F2N4O6S2/c1-19(2)16-40(48(42,43)26-6-8-29-30(15-26)47-33(39-29)37-24-4-5-24)10-9-25(13-20-11-22(35)14-23(36)12-20)38-34(41)46-31-21-3-7-27-28(31)18-45-32(27)44-17-21/h6,8,11-12,14-15,19,21,24-25,27-28,31-32H,3-5,7,9-10,13,16-18H2,1-2H3,(H,37,39)(H,38,41)/t21?,25-,27?,28?,31?,32?/m1/s1
• InChIKey: JJDINOKIQXEUOB-FQRMTQRTSA-N
• XLogP: 5.92
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?

The IUPAC name of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate (CID 126734272) is 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate.

What is the SMILES notation for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?

The canonical SMILES for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate is CC(C)CN(CC[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C2CCC3C(OC2)OCC31)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?

The InChIKey is JJDINOKIQXEUOB-FQRMTQRTSA-N. The full InChI is InChI=1S/C34H42F2N4O6S2/c1-19(2)16-40(48(42,43)26-6-8-29-30(15-26)47-33(39-29)37-24-4-5-24)10-9-25(13-20-11-22(35)14-23(36)12-20)38-34(41)46-31-21-3-7-27-28(31)18-45-32(27)44-17-21/h6,8,11-12,14-15,19,21,24-25,27-28,31-32H,3-5,7,9-10,13,16-18H2,1-2H3,(H,37,39)(H,38,41)/t21?,25-,27?,28?,31?,32?/m1/s1.

What are the key properties of 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?

3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate has a molecular weight of 704.86 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 126734272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).