(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid

C30H30FN5O9 — CID 135424052

About (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid

(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 135424052) has the molecular formula C30H30FN5O9 and a molecular weight of 623.59 g/mol. Its IUPAC name is (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 135424052
• Molecular Formula: C30H30FN5O9
• Molecular Weight: 623.59 g/mol
• Exact Mass: 623.20
• IUPAC Name: (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1
• InChI: InChI=1S/C30H30FN5O9/c1-3-12-36(15-17-4-7-22-20(13-17)28(41)33-16(2)32-22)18-5-6-19(21(31)14-18)27(40)35-24(30(44)45)8-10-25(37)34-23(29(42)43)9-11-26(38)39/h1,4-7,13-14,23-24H,8-12,15H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1
• InChIKey: ADHIJUMDBNRZOS-RPWUZVMVSA-N
• XLogP: 1.41
• TPSA: 219.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
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 (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid (CID 135424052) is (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1.

What is the InChIKey of (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is ADHIJUMDBNRZOS-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H30FN5O9/c1-3-12-36(15-17-4-7-22-20(13-17)28(41)33-16(2)32-22)18-5-6-19(21(31)14-18)27(40)35-24(30(44)45)8-10-25(37)34-23(29(42)43)9-11-26(38)39/h1,4-7,13-14,23-24H,8-12,15H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1.

What are the key properties of (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid?

(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 623.59 g/mol, XLogP of 1.41, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 135424052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).