[(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate

C32H44N4O11S — CID 59997266

About [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate

[(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate (PubChem CID 59997266) has the molecular formula C32H44N4O11S and a molecular weight of 692.79 g/mol. Its IUPAC name is [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate
• PubChem CID: 59997266
• Molecular Formula: C32H44N4O11S
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.27
• IUPAC Name: [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate
• SMILES: CNC(=O)NCCOc1ccc(C[C@H](NC(=O)O[C@@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C32H44N4O11S/c1-20(2)16-36(48(40,41)23-8-9-27-28(15-23)46-19-45-27)17-26(37)25(35-32(39)47-29-18-44-30-24(29)10-12-43-30)14-21-4-6-22(7-5-21)42-13-11-34-31(38)33-3/h4-9,15,20,24-26,29-30,37H,10-14,16-19H2,1-3H3,(H,35,39)(H2,33,34,38)/t24-,25-,26+,29+,30+/m0/s1
• InChIKey: LQWKTBXEAXXVJI-ZSJFQXKUSA-N
• XLogP: 1.83
• TPSA: 183.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate?

The IUPAC name of [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate (CID 59997266) is [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate?

The canonical SMILES for [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate is CNC(=O)NCCOc1ccc(C[C@H](NC(=O)O[C@@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate?

The InChIKey is LQWKTBXEAXXVJI-ZSJFQXKUSA-N. The full InChI is InChI=1S/C32H44N4O11S/c1-20(2)16-36(48(40,41)23-8-9-27-28(15-23)46-19-45-27)17-26(37)25(35-32(39)47-29-18-44-30-24(29)10-12-43-30)14-21-4-6-22(7-5-21)42-13-11-34-31(38)33-3/h4-9,15,20,24-26,29-30,37H,10-14,16-19H2,1-3H3,(H,35,39)(H2,33,34,38)/t24-,25-,26+,29+,30+/m0/s1.

What are the key properties of [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate?

[(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 692.79 g/mol, XLogP of 1.83, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,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]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 59997266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).