4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid

C32H30FN5O7S — CID 135485853

IUPAC4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1
InChIInChI=1S/C32H30FN5O7S/c1-4-13-38(18-22-16-25-28(15-19(22)2)34-20(3)35-31(25)41)23-10-11-24(26(33)17-23)30(40)36-27(32(42)43)12-14-46(44,45)37-29(39)21-8-6-5-7-9-21/h1,5-11,15-17,27H,12-14,18H2,2-3H3,(H,36,40)(H,37,39)(H,42,43)(H,34,35,41)
InChIKeyWQFDTMOOWGQQEX-UHFFFAOYSA-N
MW647.69 g/mol
LogP2.65
Rot. Bonds12

About 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid

4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid (PubChem CID 135485853) has the molecular formula C32H30FN5O7S and a molecular weight of 647.69 g/mol. Its IUPAC name is 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
PubChem CID135485853
Molecular FormulaC32H30FN5O7S
Molecular Weight647.69 g/mol
Exact Mass647.18
IUPAC Name4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1
InChIInChI=1S/C32H30FN5O7S/c1-4-13-38(18-22-16-25-28(15-19(22)2)34-20(3)35-31(25)41)23-10-11-24(26(33)17-23)30(40)36-27(32(42)43)12-14-46(44,45)37-29(39)21-8-6-5-7-9-21/h1,5-11,15-17,27H,12-14,18H2,2-3H3,(H,36,40)(H,37,39)(H,42,43)(H,34,35,41)
InChIKeyWQFDTMOOWGQQEX-UHFFFAOYSA-N
XLogP2.65
TPSA178.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.69
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The IUPAC name of 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid (CID 135485853) is 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The canonical SMILES for 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1.
What is the InChIKey of 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The InChIKey is WQFDTMOOWGQQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O7S/c1-4-13-38(18-22-16-25-28(15-19(22)2)34-20(3)35-31(25)41)23-10-11-24(26(33)17-23)30(40)36-27(32(42)43)12-14-46(44,45)37-29(39)21-8-6-5-7-9-21/h1,5-11,15-17,27H,12-14,18H2,2-3H3,(H,36,40)(H,37,39)(H,42,43)(H,34,35,41).
What are the key properties of 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid has a molecular weight of 647.69 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid is sourced from PubChem (CID 135485853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).