3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid

C28H37N2O12PS — CID 89111544

About 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid

3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid (PubChem CID 89111544) has the molecular formula C28H37N2O12PS and a molecular weight of 656.65 g/mol. Its IUPAC name is 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid
• PubChem CID: 89111544
• Molecular Formula: C28H37N2O12PS
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.18
• IUPAC Name: 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid
• SMILES: C=C(CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1)OCP(=O)(O)O
• InChI: InChI=1S/C28H37N2O12PS/c1-19(41-18-43(33,34)35)15-30(44(36,37)22-10-8-21(38-2)9-11-22)16-25(31)24(14-20-6-4-3-5-7-20)29-28(32)42-26-17-40-27-23(26)12-13-39-27/h3-11,23-27,31H,1,12-18H2,2H3,(H,29,32)(H2,33,34,35)
• InChIKey: FFEMMQXKWHCBMI-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 190.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid?

The IUPAC name of 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid (CID 89111544) is 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid.

What is the SMILES notation for 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid?

The canonical SMILES for 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid is C=C(CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(OC)cc1)OCP(=O)(O)O.

What is the InChIKey of 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid?

The InChIKey is FFEMMQXKWHCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O12PS/c1-19(41-18-43(33,34)35)15-30(44(36,37)22-10-8-21(38-2)9-11-22)16-25(31)24(14-20-6-4-3-5-7-20)29-28(32)42-26-17-40-27-23(26)12-13-39-27/h3-11,23-27,31H,1,12-18H2,2H3,(H,29,32)(H2,33,34,35).

What are the key properties of 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid?

3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid has a molecular weight of 656.65 g/mol, XLogP of 1.81, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]prop-1-en-2-yloxymethylphosphonic acid is sourced from PubChem (CID 89111544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).