[(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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate

C31H41N3O11S — CID 59997204

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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate (PubChem CID 59997204) has the molecular formula C31H41N3O11S and a molecular weight of 663.75 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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate
• PubChem CID: 59997204
• Molecular Formula: C31H41N3O11S
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.25
• 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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate
• SMILES: CNC(=O)COc1ccc(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/C31H41N3O11S/c1-19(2)14-34(46(38,39)22-8-9-26-27(13-22)44-18-43-26)15-25(35)24(12-20-4-6-21(7-5-20)41-17-29(36)32-3)33-31(37)45-28-16-42-30-23(28)10-11-40-30/h4-9,13,19,23-25,28,30,35H,10-12,14-18H2,1-3H3,(H,32,36)(H,33,37)/t23-,24-,25+,28-,30+/m0/s1
• InChIKey: WEZOEPJCMWGRNL-IRODMLLSSA-N
• XLogP: 1.65
• TPSA: 171.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate (CID 59997204) 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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate is CNC(=O)COc1ccc(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,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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate?

The InChIKey is WEZOEPJCMWGRNL-IRODMLLSSA-N. The full InChI is InChI=1S/C31H41N3O11S/c1-19(2)14-34(46(38,39)22-8-9-26-27(13-22)44-18-43-26)15-25(35)24(12-20-4-6-21(7-5-20)41-17-29(36)32-3)33-31(37)45-28-16-42-30-23(28)10-11-40-30/h4-9,13,19,23-25,28,30,35H,10-12,14-18H2,1-3H3,(H,32,36)(H,33,37)/t23-,24-,25+,28-,30+/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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 663.75 g/mol, XLogP of 1.65, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 59997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).