[(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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

C33H42F2N4O7S2 — CID 131700135

About [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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 131700135) has the molecular formula C33H42F2N4O7S2 and a molecular weight of 708.85 g/mol. Its IUPAC name is [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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: 131700135
• Molecular Formula: C33H42F2N4O7S2
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.25
• IUPAC Name: [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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]1[C@@H]2CO[C@H](O)[C@@H]2C[C@@H]1C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C33H42F2N4O7S2/c1-17(2)14-39(48(43,44)23-6-7-26-29(13-23)47-32(37-26)36-22-4-5-22)15-28(40)27(11-19-9-20(34)12-21(35)10-19)38-33(42)46-30-18(3)8-24-25(30)16-45-31(24)41/h6-7,9-10,12-13,17-18,22,24-25,27-28,30-31,40-41H,4-5,8,11,14-16H2,1-3H3,(H,36,37)(H,38,42)/t18-,24+,25+,27-,28+,30-,31-/m0/s1
• InChIKey: JASSSSHIWHIHMK-QIQZOPSZSA-N
• XLogP: 4.48
• TPSA: 150.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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 131700135) is [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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]1[C@@H]2CO[C@H](O)[C@@H]2C[C@@H]1C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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 JASSSSHIWHIHMK-QIQZOPSZSA-N. The full InChI is InChI=1S/C33H42F2N4O7S2/c1-17(2)14-39(48(43,44)23-6-7-26-29(13-23)47-32(37-26)36-22-4-5-22)15-28(40)27(11-19-9-20(34)12-21(35)10-19)38-33(42)46-30-18(3)8-24-25(30)16-45-31(24)41/h6-7,9-10,12-13,17-18,22,24-25,27-28,30-31,40-41H,4-5,8,11,14-16H2,1-3H3,(H,36,37)(H,38,42)/t18-,24+,25+,27-,28+,30-,31-/m0/s1.

What are the key properties of [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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 708.85 g/mol, XLogP of 4.48, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-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 131700135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).