[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate

C36H47N3O9S2 — CID 59776967

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate (PubChem CID 59776967) has the molecular formula C36H47N3O9S2 and a molecular weight of 729.92 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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate
• PubChem CID: 59776967
• Molecular Formula: C36H47N3O9S2
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.28
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate
• SMILES: Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)C(C)C)cc2)cs1
• InChI: InChI=1S/C36H47N3O9S2/c1-22(2)16-39(50(41,42)28-10-11-32-33(15-28)47-21-46-32)17-30(23(3)4)31(38-36(40)48-34-19-45-35-29(34)12-13-43-35)14-25-6-8-27(9-7-25)44-18-26-20-49-24(5)37-26/h6-11,15,20,22-23,29-31,34-35H,12-14,16-19,21H2,1-5H3,(H,38,40)/t29-,30-,31-,34-,35+/m0/s1
• InChIKey: FVKSKHQDTVLAJS-VPBHYKOZSA-N
• XLogP: 5.78
• TPSA: 134.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate (CID 59776967) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate is Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)C(C)C)cc2)cs1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate?

The InChIKey is FVKSKHQDTVLAJS-VPBHYKOZSA-N. The full InChI is InChI=1S/C36H47N3O9S2/c1-22(2)16-39(50(41,42)28-10-11-32-33(15-28)47-21-46-32)17-30(23(3)4)31(38-36(40)48-34-19-45-35-29(34)12-13-43-35)14-25-6-8-27(9-7-25)44-18-26-20-49-24(5)37-26/h6-11,15,20,22-23,29-31,34-35H,12-14,16-19,21H2,1-5H3,(H,38,40)/t29-,30-,31-,34-,35+/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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate has a molecular weight of 729.92 g/mol, XLogP of 5.78, 15 rotatable bonds, 1 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)-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 59776967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).