[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate

C23H34N2O9S — CID 59090635

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate (PubChem CID 59090635) has the molecular formula C23H34N2O9S and a molecular weight of 514.60 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate
• PubChem CID: 59090635
• Molecular Formula: C23H34N2O9S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.20
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate
• SMILES: CCC(NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1
• InChI: InChI=1S/C23H34N2O9S/c1-2-19(24-23(28)33-21-14-32-22-18(21)11-12-31-22)20(27)13-25(34-16-5-3-4-6-16)35(29,30)17-9-7-15(26)8-10-17/h7-10,16,18-22,26-27H,2-6,11-14H2,1H3,(H,24,28)/t18-,19?,20+,21-,22+/m0/s1
• InChIKey: MILWLLVIXLXNJI-AZAAGSRFSA-N
• XLogP: 1.88
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate (CID 59090635) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-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-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate is CCC(NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate?

The InChIKey is MILWLLVIXLXNJI-AZAAGSRFSA-N. The full InChI is InChI=1S/C23H34N2O9S/c1-2-19(24-23(28)33-21-14-32-22-18(21)11-12-31-22)20(27)13-25(34-16-5-3-4-6-16)35(29,30)17-9-7-15(26)8-10-17/h7-10,16,18-22,26-27H,2-6,11-14H2,1H3,(H,24,28)/t18-,19?,20+,21-,22+/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-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate has a molecular weight of 514.60 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(2R)-1-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-2-hydroxypentan-3-yl]carbamate is sourced from PubChem (CID 59090635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).