diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate

C24H28N6O5 — CID 3080716

IUPACdiethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C24H28N6O5/c1-3-34-20(31)12-19(23(33)35-4-2)28-22(32)15-6-8-16(9-7-15)27-13-14-5-10-18-17(11-14)21(25)30-24(26)29-18/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,28,32)(H4,25,26,29,30)/t19-/m0/s1
InChIKeyMJEKRVFLXCYWPZ-IBGZPJMESA-N
MW480.53 g/mol
LogP2.02
Rot. Bonds10

About diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate

diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate (PubChem CID 3080716) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate
PubChem CID3080716
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Namediethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIInChI=1S/C24H28N6O5/c1-3-34-20(31)12-19(23(33)35-4-2)28-22(32)15-6-8-16(9-7-15)27-13-14-5-10-18-17(11-14)21(25)30-24(26)29-18/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,28,32)(H4,25,26,29,30)/t19-/m0/s1
InChIKeyMJEKRVFLXCYWPZ-IBGZPJMESA-N
XLogP2.02
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate (CID 3080716) is diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate is CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate?
The InChIKey is MJEKRVFLXCYWPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N6O5/c1-3-34-20(31)12-19(23(33)35-4-2)28-22(32)15-6-8-16(9-7-15)27-13-14-5-10-18-17(11-14)21(25)30-24(26)29-18/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,28,32)(H4,25,26,29,30)/t19-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate?
diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate has a molecular weight of 480.53 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioate is sourced from PubChem (CID 3080716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).