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

C29H32FN5O7S — CID 135844864

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

2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid (PubChem CID 135844864) has the molecular formula C29H32FN5O7S and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid
• PubChem CID: 135844864
• Molecular Formula: C29H32FN5O7S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.20
• IUPAC Name: 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid
• SMILES: C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1
• InChI: InChI=1S/C29H32FN5O7S/c1-5-12-35(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-7-9-26(36)34-43(4,41)42/h1,10-11,13-15,24H,6-9,12,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,31,32,38)
• InChIKey: CKPMPQXKPIUECO-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 178.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid (CID 135844864) is 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid.

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

The canonical SMILES for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NC(CCCCC(=O)NS(C)(=O)=O)C(=O)O)c(F)c1.

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

The InChIKey is CKPMPQXKPIUECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O7S/c1-5-12-35(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-7-9-26(36)34-43(4,41)42/h1,10-11,13-15,24H,6-9,12,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,31,32,38).

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

2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid has a molecular weight of 613.67 g/mol, XLogP of 2.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid is sourced from PubChem (CID 135844864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).