[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate

C28H36N2O10S — CID 58683439

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 58683439) has the molecular formula C28H36N2O10S and a molecular weight of 592.67 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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58683439
• Molecular Formula: C28H36N2O10S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.21
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCOCC1)S(=O)(=O)c1cccc(O)c1)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C28H36N2O10S/c31-20-7-4-8-22(16-20)41(34,35)30(40-21-9-12-36-13-10-21)17-25(32)24(15-19-5-2-1-3-6-19)29-28(33)39-26-18-38-27-23(26)11-14-37-27/h1-8,16,21,23-27,31-32H,9-15,17-18H2,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
• InChIKey: YGVFXEJJRKJWLR-UIPNDDLNSA-N
• XLogP: 1.95
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate (CID 58683439) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCOCC1)S(=O)(=O)c1cccc(O)c1)O[C@H]1CO[C@H]2OCC[C@H]21.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is YGVFXEJJRKJWLR-UIPNDDLNSA-N. The full InChI is InChI=1S/C28H36N2O10S/c31-20-7-4-8-22(16-20)41(34,35)30(40-21-9-12-36-13-10-21)17-25(32)24(15-19-5-2-1-3-6-19)29-28(33)39-26-18-38-27-23(26)11-14-37-27/h1-8,16,21,23-27,31-32H,9-15,17-18H2,(H,29,33)/t23-,24-,25+,26-,27+/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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 592.67 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 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)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58683439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).