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

C26H23FN4O6 — CID 135430807

IUPAC(2S)-2-[[2-fluoro-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)c(F)c4)cc3c2c(=O)[nH]1
InChIInChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/t21-/m0/s1
InChIKeyXUNUXELEUXFVLW-NRFANRHFSA-N
MW506.49 g/mol
LogP3.18
Rot. Bonds9

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

(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135430807) has the molecular formula C26H23FN4O6 and a molecular weight of 506.49 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID135430807
Molecular FormulaC26H23FN4O6
Molecular Weight506.49 g/mol
Exact Mass506.16
IUPAC Name(2S)-2-[[2-fluoro-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)c(F)c4)cc3c2c(=O)[nH]1
InChIInChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/t21-/m0/s1
InChIKeyXUNUXELEUXFVLW-NRFANRHFSA-N
XLogP3.18
TPSA161.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.18
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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Related Compounds

(2S)-2-[6-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]-3-oxo-1,2-benzothiazol-2-yl]pentanedioic acid
CID 135474773
(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
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfonylamino]-2-fluorobenzoyl]amino]pentanedioic acid
CID 135925113
2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 135450461
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pentanedioic acid
CID 108789630
(2S)-2-[[4-[[(2-amino-5-chloro-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 135625243
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
CID 135838219
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 15138811
2-methyl-6-[(4-methylphenyl)methylamino]-3H-quinazolin-4-one
CID 137101004
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 135430807) is (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-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)c(F)c4)cc3c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is XUNUXELEUXFVLW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 506.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135430807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).