[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate

C34H51N2O11PS — CID 170033462

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate (PubChem CID 170033462) has the molecular formula C34H51N2O11PS and a molecular weight of 726.83 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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate
• PubChem CID: 170033462
• Molecular Formula: C34H51N2O11PS
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.30
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate
• SMILES: CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1)OCC
• InChI: InChI=1S/C34H51N2O11PS/c1-6-24(4)20-36(49(40,41)28-15-9-25(5)10-16-28)21-31(37)30(35-34(38)47-32-22-43-33-29(32)17-18-42-33)19-26-11-13-27(14-12-26)44-23-48(39,45-7-2)46-8-3/h9-16,24,29-33,37H,6-8,17-23H2,1-5H3,(H,35,38)/t24-,29-,30-,31+,32-,33+/m0/s1
• InChIKey: FJYBTTYXFUAZIV-NRCXORKASA-N
• XLogP: 5.09
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate (CID 170033462) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate is CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c2ccc(C)cc2)cc1)OCC.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate?

The InChIKey is FJYBTTYXFUAZIV-NRCXORKASA-N. The full InChI is InChI=1S/C34H51N2O11PS/c1-6-24(4)20-36(49(40,41)28-15-9-25(5)10-16-28)21-31(37)30(35-34(38)47-32-22-43-33-29(32)17-18-42-33)19-26-11-13-27(14-12-26)44-23-48(39,45-7-2)46-8-3/h9-16,24,29-33,37H,6-8,17-23H2,1-5H3,(H,35,38)/t24-,29-,30-,31+,32-,33+/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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate has a molecular weight of 726.83 g/mol, XLogP of 5.09, 19 rotatable bonds, 2 hydrogen bond donors, and 11 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)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 170033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).