[(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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate

C39H46N4O10 — CID 59997332

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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate (PubChem CID 59997332) has the molecular formula C39H46N4O10 and a molecular weight of 730.82 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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate
• PubChem CID: 59997332
• Molecular Formula: C39H46N4O10
• Molecular Weight: 730.82 g/mol
• Exact Mass: 730.32
• 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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate
• SMILES: COc1ccccc1-c1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(Cc3ccc4c(c3)OCO4)CC(C)C)cc2)no1
• InChI: InChI=1S/C39H46N4O10/c1-24(2)18-43(19-26-10-13-33-34(17-26)51-23-50-33)20-31(44)30(40-39(45)52-35-21-49-38-29(35)14-15-47-38)16-25-8-11-27(12-9-25)48-22-36-41-37(53-42-36)28-6-4-5-7-32(28)46-3/h4-13,17,24,29-31,35,38,44H,14-16,18-23H2,1-3H3,(H,40,45)/t29-,30-,31+,35-,38+/m0/s1
• InChIKey: NSENTPCCHSRXKP-BVZNNVEQSA-N
• XLogP: 4.97
• TPSA: 156.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.82
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate (CID 59997332) 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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate is COc1ccccc1-c1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(Cc3ccc4c(c3)OCO4)CC(C)C)cc2)no1.

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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate?

The InChIKey is NSENTPCCHSRXKP-BVZNNVEQSA-N. The full InChI is InChI=1S/C39H46N4O10/c1-24(2)18-43(19-26-10-13-33-34(17-26)51-23-50-33)20-31(44)30(40-39(45)52-35-21-49-38-29(35)14-15-47-38)16-25-8-11-27(12-9-25)48-22-36-41-37(53-42-36)28-6-4-5-7-32(28)46-3/h4-13,17,24,29-31,35,38,44H,14-16,18-23H2,1-3H3,(H,40,45)/t29-,30-,31+,35-,38+/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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 730.82 g/mol, XLogP of 4.97, 16 rotatable bonds, 2 hydrogen bond donors, and 13 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]-3-hydroxy-1-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 59997332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).