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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C39H44N4O11S — CID 142654440

About 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142654440) has the molecular formula C39H44N4O11S and a molecular weight of 776.87 g/mol. Its IUPAC name is 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 142654440
• Molecular Formula: C39H44N4O11S
• Molecular Weight: 776.87 g/mol
• Exact Mass: 776.27
• IUPAC Name: 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2nccn2C(=O)c2ccccc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C39H44N4O11S/c1-25(2)20-42(55(47,48)29-12-13-33-34(19-29)53-24-52-33)21-32(44)31(41-39(46)54-35-22-51-38-30(35)14-17-49-38)18-26-8-10-28(11-9-26)50-23-36-40-15-16-43(36)37(45)27-6-4-3-5-7-27/h3-13,15-16,19,25,30-32,35,38,44H,14,17-18,20-24H2,1-2H3,(H,41,46)/t30?,31-,32+,35?,38?/m0/s1
• InChIKey: FUWJPBMZBSVEEW-GDWZNHMNSA-N
• XLogP: 3.99
• TPSA: 176.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.87
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 142654440) is 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2nccn2C(=O)c2ccccc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is FUWJPBMZBSVEEW-GDWZNHMNSA-N. The full InChI is InChI=1S/C39H44N4O11S/c1-25(2)20-42(55(47,48)29-12-13-33-34(19-29)53-24-52-33)21-32(44)31(41-39(46)54-35-22-51-38-30(35)14-17-49-38)18-26-8-10-28(11-9-26)50-23-36-40-15-16-43(36)37(45)27-6-4-3-5-7-27/h3-13,15-16,19,25,30-32,35,38,44H,14,17-18,20-24H2,1-2H3,(H,41,46)/t30?,31-,32+,35?,38?/m0/s1.

What are the key properties of 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 776.87 g/mol, XLogP of 3.99, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(1-benzoylimidazol-2-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142654440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).