2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

C35H41N3O8S2 — CID 69492350

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69492350) has the molecular formula C35H41N3O8S2 and a molecular weight of 695.86 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]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-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 69492350
• Molecular Formula: C35H41N3O8S2
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.23
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1ccc(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc4ccccc4)NC(=O)OC4COC5OCCC45)cc32)s1
• InChI: InChI=1S/C35H41N3O8S2/c1-21(2)18-38(48(42,43)25-11-12-29-27(17-25)28(33(40)36-29)16-24-10-9-22(3)47-24)19-31(39)30(15-23-7-5-4-6-8-23)37-35(41)46-32-20-45-34-26(32)13-14-44-34/h4-12,16-17,21,26,30-32,34,39H,13-15,18-20H2,1-3H3,(H,36,40)(H,37,41)/b28-16-
• InChIKey: GEWFDBQCYRTXDR-NTFVMDSBSA-N
• XLogP: 4.66
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]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-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 69492350) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]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-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]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-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is Cc1ccc(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc4ccccc4)NC(=O)OC4COC5OCCC45)cc32)s1.

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

The InChIKey is GEWFDBQCYRTXDR-NTFVMDSBSA-N. The full InChI is InChI=1S/C35H41N3O8S2/c1-21(2)18-38(48(42,43)25-11-12-29-27(17-25)28(33(40)36-29)16-24-10-9-22(3)47-24)19-31(39)30(15-23-7-5-4-6-8-23)37-35(41)46-32-20-45-34-26(32)13-14-44-34/h4-12,16-17,21,26,30-32,34,39H,13-15,18-20H2,1-3H3,(H,36,40)(H,37,41)/b28-16-.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[2-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 695.86 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 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-methylpropyl-[[(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69492350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).