3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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

C32H40F2N4O7S2 — CID 166776207

About 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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

3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 166776207) has the molecular formula C32H40F2N4O7S2 and a molecular weight of 694.82 g/mol. Its IUPAC name is 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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: 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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: 166776207
• Molecular Formula: C32H40F2N4O7S2
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.23
• IUPAC Name: 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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)OC1COC2OCCCC12)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C32H40F2N4O7S2/c1-18(2)15-38(47(41,42)23-7-8-25-29(14-23)46-31(36-25)35-22-5-6-22)16-27(39)26(12-19-10-20(33)13-21(34)11-19)37-32(40)45-28-17-44-30-24(28)4-3-9-43-30/h7-8,10-11,13-14,18,22,24,26-28,30,39H,3-6,9,12,15-17H2,1-2H3,(H,35,36)(H,37,40)/t24?,26-,27+,28?,30?/m0/s1
• InChIKey: NNSRTKJDMMVJDD-SRLFPFJNSA-N
• XLogP: 4.65
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 166776207) is 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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)OC1COC2OCCCC12)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 NNSRTKJDMMVJDD-SRLFPFJNSA-N. The full InChI is InChI=1S/C32H40F2N4O7S2/c1-18(2)15-38(47(41,42)23-7-8-25-29(14-23)46-31(36-25)35-22-5-6-22)16-27(39)26(12-19-10-20(33)13-21(34)11-19)37-32(40)45-28-17-44-30-24(28)4-3-9-43-30/h7-8,10-11,13-14,18,22,24,26-28,30,39H,3-6,9,12,15-17H2,1-2H3,(H,35,36)(H,37,40)/t24?,26-,27+,28?,30?/m0/s1.

What are the key properties of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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?

3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 694.82 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-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 166776207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).