[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

C36H44N2O10S — CID 59997272

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (PubChem CID 59997272) has the molecular formula C36H44N2O10S and a molecular weight of 696.82 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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
• PubChem CID: 59997272
• Molecular Formula: C36H44N2O10S
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H44N2O10S/c1-24(2)20-38(49(41,42)28-12-13-32-33(19-28)44-17-16-43-32)21-31(39)30(37-36(40)48-34-23-47-35-29(34)14-15-45-35)18-25-8-10-27(11-9-25)46-22-26-6-4-3-5-7-26/h3-13,19,24,29-31,34-35,39H,14-18,20-23H2,1-2H3,(H,37,40)/t29-,30-,31+,34-,35+/m0/s1
• InChIKey: CPPVDXWRKAJITP-DDRLJDNISA-N
• XLogP: 4.14
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (CID 59997272) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCCO2.

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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?

The InChIKey is CPPVDXWRKAJITP-DDRLJDNISA-N. The full InChI is InChI=1S/C36H44N2O10S/c1-24(2)20-38(49(41,42)28-12-13-32-33(19-28)44-17-16-43-32)21-31(39)30(37-36(40)48-34-23-47-35-29(34)14-15-45-35)18-25-8-10-27(11-9-25)46-22-26-6-4-3-5-7-26/h3-13,19,24,29-31,34-35,39H,14-18,20-23H2,1-2H3,(H,37,40)/t29-,30-,31+,34-,35+/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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate has a molecular weight of 696.82 g/mol, XLogP of 4.14, 14 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-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 59997272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).