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

C26H24N4O6 — CID 135545871

IUPAC(2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1
InChIInChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1
InChIKeyUJDJNIQBILGFRO-NRFANRHFSA-N
MW488.50 g/mol
LogP3.04
Rot. Bonds9

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

(2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135545871) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID135545871
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name(2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1
InChIInChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1
InChIKeyUJDJNIQBILGFRO-NRFANRHFSA-N
XLogP3.04
TPSA161.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 135545871) is (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid is Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is UJDJNIQBILGFRO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 488.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135545871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).