(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid

C28H28FN7O6S — CID 135518787

About (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid (PubChem CID 135518787) has the molecular formula C28H28FN7O6S and a molecular weight of 609.64 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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid
• PubChem CID: 135518787
• Molecular Formula: C28H28FN7O6S
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.18
• IUPAC Name: (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid
• SMILES: C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)c2n[nH]c(=O)[nH]2)C(=O)O)c(F)c1
• InChI: InChI=1S/C28H28FN7O6S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-43(42)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-,43?/m0/s1
• InChIKey: QHFCCIPBELKNJQ-QZGYYEBRSA-N
• XLogP: 1.50
• TPSA: 194.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid (CID 135518787) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)c2n[nH]c(=O)[nH]2)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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid?

The InChIKey is QHFCCIPBELKNJQ-QZGYYEBRSA-N. The full InChI is InChI=1S/C28H28FN7O6S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-43(42)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-,43?/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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid?

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid has a molecular weight of 609.64 g/mol, XLogP of 1.50, 12 rotatable bonds, 5 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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfinyl]pentanoic acid is sourced from PubChem (CID 135518787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).