(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

C22H22N6O6 — CID 90672043

IUPAC(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C22H22N6O6/c23-19-15-9-12(1-6-16(15)26-22(24)27-19)10-28(11-29)14-4-2-13(3-5-14)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t17-/m0/s1
InChIKeyWFKZHYAJLQEESN-KRWDZBQOSA-N
MW466.45 g/mol
LogP1.00
Rot. Bonds10

About (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (PubChem CID 90672043) has the molecular formula C22H22N6O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
PubChem CID90672043
Molecular FormulaC22H22N6O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C22H22N6O6/c23-19-15-9-12(1-6-16(15)26-22(24)27-19)10-28(11-29)14-4-2-13(3-5-14)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t17-/m0/s1
InChIKeyWFKZHYAJLQEESN-KRWDZBQOSA-N
XLogP1.00
TPSA201.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid (CID 90672043) is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is WFKZHYAJLQEESN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O6/c23-19-15-9-12(1-6-16(15)26-22(24)27-19)10-28(11-29)14-4-2-13(3-5-14)20(32)25-17(21(33)34)7-8-18(30)31/h1-6,9,11,17H,7-8,10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 466.45 g/mol, XLogP of 1.00, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 90672043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).