2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

C36H44N2O11S — CID 20774249

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (PubChem CID 20774249) has the molecular formula C36H44N2O11S and a molecular weight of 712.82 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
• PubChem CID: 20774249
• Molecular Formula: C36H44N2O11S
• Molecular Weight: 712.82 g/mol
• Exact Mass: 712.27
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
• SMILES: CCC(CC)ON(CC(O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H44N2O11S/c1-3-26(4-2)49-38(50(41,42)28-14-15-32-33(19-28)47-23-46-32)20-31(39)30(37-36(40)48-34-22-45-35-29(34)16-17-43-35)18-24-10-12-27(13-11-24)44-21-25-8-6-5-7-9-25/h5-15,19,26,29-31,34-35,39H,3-4,16-18,20-23H2,1-2H3,(H,37,40)
• InChIKey: ZWGLZOHNXWSMCA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.82
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (CID 20774249) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is CCC(CC)ON(CC(O)C(Cc1ccc(OCc2ccccc2)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-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?

The InChIKey is ZWGLZOHNXWSMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O11S/c1-3-26(4-2)49-38(50(41,42)28-14-15-32-33(19-28)47-23-46-32)20-31(39)30(37-36(40)48-34-22-45-35-29(34)16-17-43-35)18-24-10-12-27(13-11-24)44-21-25-8-6-5-7-9-25/h5-15,19,26,29-31,34-35,39H,3-4,16-18,20-23H2,1-2H3,(H,37,40).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate has a molecular weight of 712.82 g/mol, XLogP of 4.57, 16 rotatable bonds, 2 hydrogen bond donors, and 11 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-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 20774249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).