[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

C42H50N3O13PS — CID 58652379

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (PubChem CID 58652379) has the molecular formula C42H50N3O13PS and a molecular weight of 867.91 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• PubChem CID: 58652379
• Molecular Formula: C42H50N3O13PS
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.28
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C42H50N3O13PS/c1-30(2)24-44(60(51,52)36-15-9-14-34(23-36)45(48)49)25-39(46)38(43-42(47)58-40-28-54-41-37(40)20-21-53-41)22-31-16-18-35(19-17-31)55-29-59(50,56-26-32-10-5-3-6-11-32)57-27-33-12-7-4-8-13-33/h3-19,23,30,37-41,46H,20-22,24-29H2,1-2H3,(H,43,47)/t37-,38-,39+,40?,41+/m0/s1
• InChIKey: DDMQWOMHSXKLOO-JLLMMMSHSA-N
• XLogP: 6.66
• TPSA: 202.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate (CID 58652379) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate.

What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is DDMQWOMHSXKLOO-JLLMMMSHSA-N. The full InChI is InChI=1S/C42H50N3O13PS/c1-30(2)24-44(60(51,52)36-15-9-14-34(23-36)45(48)49)25-39(46)38(43-42(47)58-40-28-54-41-37(40)20-21-53-41)22-31-16-18-35(19-17-31)55-29-59(50,56-26-32-10-5-3-6-11-32)57-27-33-12-7-4-8-13-33/h3-19,23,30,37-41,46H,20-22,24-29H2,1-2H3,(H,43,47)/t37-,38-,39+,40?,41+/m0/s1.

What are the key properties of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate?

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate has a molecular weight of 867.91 g/mol, XLogP of 6.66, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate is sourced from PubChem (CID 58652379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).