[1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C47H55N5O12S — CID 159709000

About [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

[1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 159709000) has the molecular formula C47H55N5O12S and a molecular weight of 914.05 g/mol. Its IUPAC name is [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
• PubChem CID: 159709000
• Molecular Formula: C47H55N5O12S
• Molecular Weight: 914.05 g/mol
• Exact Mass: 913.36
• IUPAC Name: [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
• SMILES: CCCCNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)OC(C)COC(=O)CCC(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCC)c1C)C(=O)N2
• InChI: InChI=1S/C47H55N5O12S/c1-7-9-20-49-39-25-40(64-33-13-11-10-12-14-33)41(65(48,59)60)24-36(39)47(58)63-30(6)46(57)62-27(3)26-61-42(54)18-16-32(53)21-31-15-17-37-34(22-31)35(44(55)52-37)23-38-28(4)43(29(5)51-38)45(56)50-19-8-2/h10-15,17,22-25,27,30,49,51H,7-9,16,18-21,26H2,1-6H3,(H,50,56)(H,52,55)(H2,48,59,60)/b35-23-
• InChIKey: MRHLFIKAXVVUKD-NHYZDEDTSA-N
• XLogP: 6.53
• TPSA: 251.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.05
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The IUPAC name of [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 159709000) is [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

What is the SMILES notation for [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The canonical SMILES for [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)OC(C)COC(=O)CCC(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCC)c1C)C(=O)N2.

What is the InChIKey of [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The InChIKey is MRHLFIKAXVVUKD-NHYZDEDTSA-N. The full InChI is InChI=1S/C47H55N5O12S/c1-7-9-20-49-39-25-40(64-33-13-11-10-12-14-33)41(65(48,59)60)24-36(39)47(58)63-30(6)46(57)62-27(3)26-61-42(54)18-16-32(53)21-31-15-17-37-34(22-31)35(44(55)52-37)23-38-28(4)43(29(5)51-38)45(56)50-19-8-2/h10-15,17,22-25,27,30,49,51H,7-9,16,18-21,26H2,1-6H3,(H,50,56)(H,52,55)(H2,48,59,60)/b35-23-.

What are the key properties of [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

[1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 914.05 g/mol, XLogP of 6.53, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropan-2-yloxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 159709000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).