(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid

C23H23N5O7 — CID 10874516

IUPAC(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid
SMILESNc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C23H23N5O7/c24-19-15-10-12(4-9-16(15)27-23(25)28-19)11-35-22(34)14-7-5-13(6-8-14)20(31)26-17(21(32)33)2-1-3-18(29)30/h4-10,17H,1-3,11H2,(H,26,31)(H,29,30)(H,32,33)(H4,24,25,27,28)/t17-/m0/s1
InChIKeyGJUWHLSSVGPWOZ-KRWDZBQOSA-N
MW481.47 g/mol
LogP1.59
Rot. Bonds10

About (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid (PubChem CID 10874516) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid
PubChem CID10874516
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid
SMILESNc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C23H23N5O7/c24-19-15-10-12(4-9-16(15)27-23(25)28-19)11-35-22(34)14-7-5-13(6-8-14)20(31)26-17(21(32)33)2-1-3-18(29)30/h4-10,17H,1-3,11H2,(H,26,31)(H,29,30)(H,32,33)(H4,24,25,27,28)/t17-/m0/s1
InChIKeyGJUWHLSSVGPWOZ-KRWDZBQOSA-N
XLogP1.59
TPSA207.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid (CID 10874516) is (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid is Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid?
The InChIKey is GJUWHLSSVGPWOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O7/c24-19-15-10-12(4-9-16(15)27-23(25)28-19)11-35-22(34)14-7-5-13(6-8-14)20(31)26-17(21(32)33)2-1-3-18(29)30/h4-10,17H,1-3,11H2,(H,26,31)(H,29,30)(H,32,33)(H4,24,25,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid?
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid has a molecular weight of 481.47 g/mol, XLogP of 1.59, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methoxycarbonyl]benzoyl]amino]hexanedioic acid is sourced from PubChem (CID 10874516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).