[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate

C32H45N3O9S — CID 91074904

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 91074904) has the molecular formula C32H45N3O9S and a molecular weight of 647.79 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• PubChem CID: 91074904
• Molecular Formula: C32H45N3O9S
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.29
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](C)O)cc1CC(C)(C)CCC(C)N=O
• InChI: InChI=1S/C32H45N3O9S/c1-21(34-38)13-15-32(3,4)18-24-17-25(11-12-27(24)41-5)45(39,40)35(19-23-9-7-6-8-10-23)29(22(2)36)33-31(37)44-28-20-43-30-26(28)14-16-42-30/h6-12,17,21-22,26,28-30,36H,13-16,18-20H2,1-5H3,(H,33,37)/t21?,22-,26+,28+,29+,30-/m1/s1
• InChIKey: NKNVVJDQNBMWEK-SXZYXZDESA-N
• XLogP: 4.58
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate (CID 91074904) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](C)O)cc1CC(C)(C)CCC(C)N=O.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The InChIKey is NKNVVJDQNBMWEK-SXZYXZDESA-N. The full InChI is InChI=1S/C32H45N3O9S/c1-21(34-38)13-15-32(3,4)18-24-17-25(11-12-27(24)41-5)45(39,40)35(19-23-9-7-6-8-10-23)29(22(2)36)33-31(37)44-28-20-43-30-26(28)14-16-42-30/h6-12,17,21-22,26,28-30,36H,13-16,18-20H2,1-5H3,(H,33,37)/t21?,22-,26+,28+,29+,30-/m1/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 647.79 g/mol, XLogP of 4.58, 15 rotatable bonds, 2 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-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 91074904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).