benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate

C46H48FN5O9S — CID 10700812

About benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate

benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate (PubChem CID 10700812) has the molecular formula C46H48FN5O9S and a molecular weight of 865.98 g/mol. Its IUPAC name is benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate
• PubChem CID: 10700812
• Molecular Formula: C46H48FN5O9S
• Molecular Weight: 865.98 g/mol
• Exact Mass: 865.32
• IUPAC Name: benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate
• SMILES: C#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c2ccccc2)C(=O)OCc2ccccc2)c(F)c1
• InChI: InChI=1S/C46H48FN5O9S/c1-7-22-51(27-34-25-37-40(24-30(34)2)48-31(3)52(43(37)55)29-61-45(57)46(4,5)6)35-20-21-36(38(47)26-35)42(54)49-39(44(56)60-28-32-15-10-8-11-16-32)19-14-23-62(58,59)50-41(53)33-17-12-9-13-18-33/h1,8-13,15-18,20-21,24-26,39H,14,19,22-23,27-29H2,2-6H3,(H,49,54)(H,50,53)/t39-/m0/s1
• InChIKey: SYTLZGXADDTLGL-KDXMTYKHSA-N
• XLogP: 5.72
• TPSA: 183.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate?

The IUPAC name of benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate (CID 10700812) is benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate.

What is the SMILES notation for benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate?

The canonical SMILES for benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate is C#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c2ccccc2)C(=O)OCc2ccccc2)c(F)c1.

What is the InChIKey of benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate?

The InChIKey is SYTLZGXADDTLGL-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H48FN5O9S/c1-7-22-51(27-34-25-37-40(24-30(34)2)48-31(3)52(43(37)55)29-61-45(57)46(4,5)6)35-20-21-36(38(47)26-35)42(54)49-39(44(56)60-28-32-15-10-8-11-16-32)19-14-23-62(58,59)50-41(53)33-17-12-9-13-18-33/h1,8-13,15-18,20-21,24-26,39H,14,19,22-23,27-29H2,2-6H3,(H,49,54)(H,50,53)/t39-/m0/s1.

What are the key properties of benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate?

benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate has a molecular weight of 865.98 g/mol, XLogP of 5.72, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-5-(benzoylsulfamoyl)-2-[[4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoate is sourced from PubChem (CID 10700812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).