4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid

C37H41N3O10S — CID 69492251

About 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid

4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid (PubChem CID 69492251) has the molecular formula C37H41N3O10S and a molecular weight of 719.81 g/mol. Its IUPAC name is 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid
• PubChem CID: 69492251
• Molecular Formula: C37H41N3O10S
• Molecular Weight: 719.81 g/mol
• Exact Mass: 719.25
• IUPAC Name: 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc(C(=O)O)cc1)C(=O)N2
• InChI: InChI=1S/C37H41N3O10S/c1-22(2)19-40(20-32(41)31(17-23-6-4-3-5-7-23)39-37(45)50-33-21-49-36-27(33)14-15-48-36)51(46,47)26-12-13-30-28(18-26)29(34(42)38-30)16-24-8-10-25(11-9-24)35(43)44/h3-13,16,18,22,27,31-33,36,41H,14-15,17,19-21H2,1-2H3,(H,38,42)(H,39,45)(H,43,44)/b29-16-
• InChIKey: KTULFDHSWBAMAK-MWLSYYOVSA-N
• XLogP: 3.98
• TPSA: 180.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.81
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid?

The IUPAC name of 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid (CID 69492251) is 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc(C(=O)O)cc1)C(=O)N2.

What is the InChIKey of 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid?

The InChIKey is KTULFDHSWBAMAK-MWLSYYOVSA-N. The full InChI is InChI=1S/C37H41N3O10S/c1-22(2)19-40(20-32(41)31(17-23-6-4-3-5-7-23)39-37(45)50-33-21-49-36-27(33)14-15-48-36)51(46,47)26-12-13-30-28(18-26)29(34(42)38-30)16-24-8-10-25(11-9-24)35(43)44/h3-13,16,18,22,27,31-33,36,41H,14-15,17,19-21H2,1-2H3,(H,38,42)(H,39,45)(H,43,44)/b29-16-.

What are the key properties of 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid?

4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid has a molecular weight of 719.81 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[5-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 69492251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).