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

C21H22N6O5 — CID 44570512

IUPAC(2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t16-/m0/s1
InChIKeySSPKJOYJIAOUSU-INIZCTEOSA-N
MW438.44 g/mol
LogP1.45
Rot. Bonds9

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

(2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 44570512) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID44570512
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name(2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t16-/m0/s1
InChIKeySSPKJOYJIAOUSU-INIZCTEOSA-N
XLogP1.45
TPSA193.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid (CID 44570512) is (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2cc(NCc3ccc(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)amino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is SSPKJOYJIAOUSU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 438.44 g/mol, XLogP of 1.45, 9 rotatable bonds, 6 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)amino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 44570512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).