[(3S,3aR,7aS)-4-(propan-2-ylamino)-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

C35H47F2N5O7S2 — CID 166776206

About [(3S,3aR,7aS)-4-(propan-2-ylamino)-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

[(3S,3aR,7aS)-4-(propan-2-ylamino)-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 166776206) has the molecular formula C35H47F2N5O7S2 and a molecular weight of 751.92 g/mol. Its IUPAC name is [(3S,3aR,7aS)-4-(propan-2-ylamino)-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: [(3S,3aR,7aS)-4-(propan-2-ylamino)-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: 166776206
• Molecular Formula: C35H47F2N5O7S2
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.29
• IUPAC Name: [(3S,3aR,7aS)-4-(propan-2-ylamino)-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)O[C@@H]1CO[C@@H]2OCCC(NC(C)C)[C@@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C35H47F2N5O7S2/c1-19(2)16-42(51(45,46)25-7-8-26-31(15-25)50-34(40-26)39-24-5-6-24)17-29(43)28(13-21-11-22(36)14-23(37)12-21)41-35(44)49-30-18-48-33-32(30)27(9-10-47-33)38-20(3)4/h7-8,11-12,14-15,19-20,24,27-30,32-33,38,43H,5-6,9-10,13,16-18H2,1-4H3,(H,39,40)(H,41,44)/t27?,28-,29+,30+,32+,33-/m0/s1
• InChIKey: ARLVYCGKIGKTAU-GZKNUVEJSA-N
• XLogP: 4.62
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aS)-4-(propan-2-ylamino)-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 [(3S,3aR,7aS)-4-(propan-2-ylamino)-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 166776206) is [(3S,3aR,7aS)-4-(propan-2-ylamino)-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 [(3S,3aR,7aS)-4-(propan-2-ylamino)-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 [(3S,3aR,7aS)-4-(propan-2-ylamino)-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)O[C@@H]1CO[C@@H]2OCCC(NC(C)C)[C@@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of [(3S,3aR,7aS)-4-(propan-2-ylamino)-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 ARLVYCGKIGKTAU-GZKNUVEJSA-N. The full InChI is InChI=1S/C35H47F2N5O7S2/c1-19(2)16-42(51(45,46)25-7-8-26-31(15-25)50-34(40-26)39-24-5-6-24)17-29(43)28(13-21-11-22(36)14-23(37)12-21)41-35(44)49-30-18-48-33-32(30)27(9-10-47-33)38-20(3)4/h7-8,11-12,14-15,19-20,24,27-30,32-33,38,43H,5-6,9-10,13,16-18H2,1-4H3,(H,39,40)(H,41,44)/t27?,28-,29+,30+,32+,33-/m0/s1.

What are the key properties of [(3S,3aR,7aS)-4-(propan-2-ylamino)-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?

[(3S,3aR,7aS)-4-(propan-2-ylamino)-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 751.92 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,7aS)-4-(propan-2-ylamino)-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 166776206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).