[(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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

C34H45F2N5O7S2 — CID 146245039

About [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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

[(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 146245039) has the molecular formula C34H45F2N5O7S2 and a molecular weight of 737.89 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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: [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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: 146245039
• Molecular Formula: C34H45F2N5O7S2
• Molecular Weight: 737.89 g/mol
• Exact Mass: 737.27
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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]2OC[C@H](NC(C)C)[C@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C34H45F2N5O7S2/c1-18(2)14-41(50(44,45)24-7-8-25-30(13-24)49-33(39-25)38-23-5-6-23)15-28(42)26(11-20-9-21(35)12-22(36)10-20)40-34(43)48-29-17-47-32-31(29)27(16-46-32)37-19(3)4/h7-10,12-13,18-19,23,26-29,31-32,37,42H,5-6,11,14-17H2,1-4H3,(H,38,39)(H,40,43)/t26-,27-,28+,29-,31-,32+/m0/s1
• InChIKey: HGQNEMFBVBDNJR-XIRDFFKRSA-N
• XLogP: 4.23
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.89
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 146245039) is [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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]2OC[C@H](NC(C)C)[C@H]21)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 HGQNEMFBVBDNJR-XIRDFFKRSA-N. The full InChI is InChI=1S/C34H45F2N5O7S2/c1-18(2)14-41(50(44,45)24-7-8-25-30(13-24)49-33(39-25)38-23-5-6-23)15-28(42)26(11-20-9-21(35)12-22(36)10-20)40-34(43)48-29-17-47-32-31(29)27(16-46-32)37-19(3)4/h7-10,12-13,18-19,23,26-29,31-32,37,42H,5-6,11,14-17H2,1-4H3,(H,38,39)(H,40,43)/t26-,27-,28+,29-,31-,32+/m0/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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?

[(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 737.89 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-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 146245039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).