(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

C22H21N5O7 — CID 135566959

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1
InChIKeyQHUBQNFYSLRYQG-KRWDZBQOSA-N
MW467.44 g/mol
LogP0.72
Rot. Bonds10

About (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135566959) has the molecular formula C22H21N5O7 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
PubChem CID135566959
Molecular FormulaC22H21N5O7
Molecular Weight467.44 g/mol
Exact Mass467.14
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2ccc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1
InChIKeyQHUBQNFYSLRYQG-KRWDZBQOSA-N
XLogP0.72
TPSA195.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (CID 135566959) is (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid is Nc1nc2ccc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is QHUBQNFYSLRYQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 467.44 g/mol, XLogP of 0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135566959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).