(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid

C27H26N4O6 — CID 135469124

About (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 135469124) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135469124
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid
• SMILES: Cc1nc2ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1
• InChI: InChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1
• InChIKey: ILNBQTXZIYGADS-QFIPXVFZSA-N
• XLogP: 3.07
• TPSA: 152.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid (CID 135469124) is (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid is Cc1nc2ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?

The InChIKey is ILNBQTXZIYGADS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1.

What are the key properties of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 502.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135469124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).