2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C34H46N4O8S — CID 135693555

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 135693555) has the molecular formula C34H46N4O8S and a molecular weight of 670.83 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 135693555
• Molecular Formula: C34H46N4O8S
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.30
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: C/C(=N\C(C)C)c1c(O)[nH]c2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc12
• InChI: InChI=1S/C34H46N4O8S/c1-20(2)17-38(47(42,43)24-11-12-27-26(16-24)31(32(40)36-27)22(5)35-21(3)4)18-29(39)28(15-23-9-7-6-8-10-23)37-34(41)46-30-19-45-33-25(30)13-14-44-33/h6-12,16,20-21,25,28-30,33,36,39-40H,13-15,17-19H2,1-5H3,(H,37,41)/b35-22+
• InChIKey: SEKDMXHHDJGXER-FADJLKOXSA-N
• XLogP: 4.20
• TPSA: 162.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 135693555) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is C/C(=N\C(C)C)c1c(O)[nH]c2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is SEKDMXHHDJGXER-FADJLKOXSA-N. The full InChI is InChI=1S/C34H46N4O8S/c1-20(2)17-38(47(42,43)24-11-12-27-26(16-24)31(32(40)36-27)22(5)35-21(3)4)18-29(39)28(15-23-9-7-6-8-10-23)37-34(41)46-30-19-45-33-25(30)13-14-44-33/h6-12,16,20-21,25,28-30,33,36,39-40H,13-15,17-19H2,1-5H3,(H,37,41)/b35-22+.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 670.83 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 135693555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).