[(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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate

C33H46N2O9S — CID 21356705

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-oxoheptyl)-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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 21356705) has the molecular formula C33H46N2O9S and a molecular weight of 646.80 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-oxoheptyl)-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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• PubChem CID: 21356705
• Molecular Formula: C33H46N2O9S
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.29
• 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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• SMILES: CCC(=O)CCC(C)(C)Cc1cc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](C)O)ccc1OC
• InChI: InChI=1S/C33H46N2O9S/c1-6-25(37)14-16-33(3,4)19-24-18-26(12-13-28(24)41-5)45(39,40)35(20-23-10-8-7-9-11-23)30(22(2)36)34-32(38)44-29-21-43-31-27(29)15-17-42-31/h7-13,18,22,27,29-31,36H,6,14-17,19-21H2,1-5H3,(H,34,38)/t22-,27+,29+,30+,31-/m1/s1
• InChIKey: NBUIQFNSSGTLHK-GPCKZSKVSA-N
• XLogP: 4.41
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-oxoheptyl)-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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate (CID 21356705) 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-oxoheptyl)-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-oxoheptyl)-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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate is CCC(=O)CCC(C)(C)Cc1cc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@@H](C)O)ccc1OC.

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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The InChIKey is NBUIQFNSSGTLHK-GPCKZSKVSA-N. The full InChI is InChI=1S/C33H46N2O9S/c1-6-25(37)14-16-33(3,4)19-24-18-26(12-13-28(24)41-5)45(39,40)35(20-23-10-8-7-9-11-23)30(22(2)36)34-32(38)44-29-21-43-31-27(29)15-17-42-31/h7-13,18,22,27,29-31,36H,6,14-17,19-21H2,1-5H3,(H,34,38)/t22-,27+,29+,30+,31-/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-oxoheptyl)-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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 646.80 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 9 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-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 21356705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).