[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C37H45FN2O10S — CID 59997271

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 59997271) has the molecular formula C37H45FN2O10S and a molecular weight of 728.84 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 59997271
• Molecular Formula: C37H45FN2O10S
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.28
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCc2ccc(F)cc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C37H45FN2O10S/c1-24(2)20-40(51(43,44)29-13-14-33-34(19-29)49-23-48-33)21-32(41)31(39-37(42)50-35-22-47-36-30(35)15-17-46-36)18-26-7-11-28(12-8-26)45-16-3-4-25-5-9-27(38)10-6-25/h5-14,19,24,30-32,35-36,41H,3-4,15-18,20-23H2,1-2H3,(H,39,42)/t30-,31-,32+,35-,36+/m0/s1
• InChIKey: USLINOYBVIGZBD-NKUPVFRDSA-N
• XLogP: 4.67
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 59997271) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCc2ccc(F)cc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is USLINOYBVIGZBD-NKUPVFRDSA-N. The full InChI is InChI=1S/C37H45FN2O10S/c1-24(2)20-40(51(43,44)29-13-14-33-34(19-29)49-23-48-33)21-32(41)31(39-37(42)50-35-22-47-36-30(35)15-17-46-36)18-26-7-11-28(12-8-26)45-16-3-4-25-5-9-27(38)10-6-25/h5-14,19,24,30-32,35-36,41H,3-4,15-18,20-23H2,1-2H3,(H,39,42)/t30-,31-,32+,35-,36+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 728.84 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[3-(4-fluorophenyl)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59997271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).