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

C27H28FN5O7S — CID 135501184

IUPAC4-(acetylsulfamoyl)-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(C)=O)C(=O)O)c(F)c1
InChIInChI=1S/C27H28FN5O7S/c1-5-9-33(14-18-12-21-24(11-15(18)2)29-16(3)30-26(21)36)19-6-7-20(22(28)13-19)25(35)31-23(27(37)38)8-10-41(39,40)32-17(4)34/h1,6-7,11-13,23H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)
InChIKeyIWQOUTFXOKASCQ-UHFFFAOYSA-N
MW585.61 g/mol
LogP1.36
Rot. Bonds11

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

4-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid (PubChem CID 135501184) has the molecular formula C27H28FN5O7S and a molecular weight of 585.61 g/mol. Its IUPAC name is 4-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid
PubChem CID135501184
Molecular FormulaC27H28FN5O7S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC Name4-(acetylsulfamoyl)-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(C)=O)C(=O)O)c(F)c1
InChIInChI=1S/C27H28FN5O7S/c1-5-9-33(14-18-12-21-24(11-15(18)2)29-16(3)30-26(21)36)19-6-7-20(22(28)13-19)25(35)31-23(27(37)38)8-10-41(39,40)32-17(4)34/h1,6-7,11-13,23H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)
InChIKeyIWQOUTFXOKASCQ-UHFFFAOYSA-N
XLogP1.36
TPSA178.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 51.36
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-(acetylsulfamoyl)-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-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid (CID 135501184) is 4-(acetylsulfamoyl)-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-(acetylsulfamoyl)-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-(acetylsulfamoyl)-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(C)=O)C(=O)O)c(F)c1.
What is the InChIKey of 4-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The InChIKey is IWQOUTFXOKASCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O7S/c1-5-9-33(14-18-12-21-24(11-15(18)2)29-16(3)30-26(21)36)19-6-7-20(22(28)13-19)25(35)31-23(27(37)38)8-10-41(39,40)32-17(4)34/h1,6-7,11-13,23H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36).
What are the key properties of 4-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoic acid?
4-(acetylsulfamoyl)-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 585.61 g/mol, XLogP of 1.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetylsulfamoyl)-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 135501184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).