(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid

C27H25F4N5O7S — CID 135406649

About (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid (PubChem CID 135406649) has the molecular formula C27H25F4N5O7S and a molecular weight of 639.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
• PubChem CID: 135406649
• Molecular Formula: C27H25F4N5O7S
• Molecular Weight: 639.58 g/mol
• Exact Mass: 639.14
• IUPAC Name: (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
• SMILES: C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(=O)(=O)C(F)(F)F)C(=O)O)c(F)c1
• InChI: InChI=1S/C27H25F4N5O7S/c1-4-9-36(13-16-11-19-22(10-14(16)2)32-15(3)33-25(19)39)17-5-6-18(20(28)12-17)24(38)34-21(26(40)41)7-8-23(37)35-44(42,43)27(29,30)31/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)/t21-/m0/s1
• InChIKey: ITMXYFCWQQUQBE-NRFANRHFSA-N
• XLogP: 2.25
• TPSA: 178.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid (CID 135406649) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)NS(=O)(=O)C(F)(F)F)C(=O)O)c(F)c1.

What is the InChIKey of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid?

The InChIKey is ITMXYFCWQQUQBE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25F4N5O7S/c1-4-9-36(13-16-11-19-22(10-14(16)2)32-15(3)33-25(19)39)17-5-6-18(20(28)12-17)24(38)34-21(26(40)41)7-8-23(37)35-44(42,43)27(29,30)31/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)/t21-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid?

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid has a molecular weight of 639.58 g/mol, XLogP of 2.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 135406649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).