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

C23H34N2O6 — CID 59090777

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59090777) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 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-(cyclohexyloxyamino)-3-hydroxy-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)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59090777
• Molecular Formula: C23H34N2O6
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.24
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNOC1CCCCC1)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C23H34N2O6/c26-20(14-24-31-17-9-5-2-6-10-17)19(13-16-7-3-1-4-8-16)25-23(27)30-21-15-29-22-18(21)11-12-28-22/h1,3-4,7-8,17-22,24,26H,2,5-6,9-15H2,(H,25,27)/t18-,19-,20+,21-,22+/m0/s1
• InChIKey: NCUGIGNWXPUEMK-BIRZXAFVSA-N
• XLogP: 2.30
• TPSA: 98.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-4-(cyclohexyloxyamino)-3-hydroxy-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)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59090777) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-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)-4-(cyclohexyloxyamino)-3-hydroxy-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)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNOC1CCCCC1)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)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is NCUGIGNWXPUEMK-BIRZXAFVSA-N. The full InChI is InChI=1S/C23H34N2O6/c26-20(14-24-31-17-9-5-2-6-10-17)19(13-16-7-3-1-4-8-16)25-23(27)30-21-15-29-22-18(21)11-12-28-22/h1,3-4,7-8,17-22,24,26H,2,5-6,9-15H2,(H,25,27)/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-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 434.53 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59090777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).