[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C35H45N3O9 — CID 59997199

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 59997199) has the molecular formula C35H45N3O9 and a molecular weight of 651.76 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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 59997199
• Molecular Formula: C35H45N3O9
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.32
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: Cc1noc(C)c1COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(Cc2ccc3c(c2)OCO3)CC(C)C)cc1
• InChI: InChI=1S/C35H45N3O9/c1-21(2)15-38(16-25-7-10-31-32(14-25)45-20-44-31)17-30(39)29(36-35(40)46-33-19-43-34-27(33)11-12-41-34)13-24-5-8-26(9-6-24)42-18-28-22(3)37-47-23(28)4/h5-10,14,21,27,29-30,33-34,39H,11-13,15-20H2,1-4H3,(H,36,40)/t27-,29-,30+,33-,34+/m0/s1
• InChIKey: NEPVVGVJENGJJU-ZBYSRYGPSA-N
• XLogP: 4.52
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 59997199) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is Cc1noc(C)c1COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(Cc2ccc3c(c2)OCO3)CC(C)C)cc1.

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

The InChIKey is NEPVVGVJENGJJU-ZBYSRYGPSA-N. The full InChI is InChI=1S/C35H45N3O9/c1-21(2)15-38(16-25-7-10-31-32(14-25)45-20-44-31)17-30(39)29(36-35(40)46-33-19-43-34-27(33)11-12-41-34)13-24-5-8-26(9-6-24)42-18-28-22(3)37-47-23(28)4/h5-10,14,21,27,29-30,33-34,39H,11-13,15-20H2,1-4H3,(H,36,40)/t27-,29-,30+,33-,34+/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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 651.76 g/mol, XLogP of 4.52, 14 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)-4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59997199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).