dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

C23H26N6O5 — CID 44570511

IUPACdimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC
InChIInChI=1S/C23H26N6O5/c1-33-19(30)10-9-18(22(32)34-2)27-21(31)14-5-3-13(4-6-14)12-26-15-7-8-17-16(11-15)20(24)29-23(25)28-17/h3-8,11,18,26H,9-10,12H2,1-2H3,(H,27,31)(H4,24,25,28,29)/t18-/m1/s1
InChIKeySCGNYAZYQBBLSX-GOSISDBHSA-N
MW466.50 g/mol
LogP1.63
Rot. Bonds9

About dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate

dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (PubChem CID 44570511) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
PubChem CID44570511
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Namedimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC
InChIInChI=1S/C23H26N6O5/c1-33-19(30)10-9-18(22(32)34-2)27-21(31)14-5-3-13(4-6-14)12-26-15-7-8-17-16(11-15)20(24)29-23(25)28-17/h3-8,11,18,26H,9-10,12H2,1-2H3,(H,27,31)(H4,24,25,28,29)/t18-/m1/s1
InChIKeySCGNYAZYQBBLSX-GOSISDBHSA-N
XLogP1.63
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
methyl (2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
CID 10745588
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 125332374
(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
CID 67963921
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762887
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate
CID 46939467
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate (CID 44570511) is dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is COC(=O)CC[C@@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
The InChIKey is SCGNYAZYQBBLSX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-33-19(30)10-9-18(22(32)34-2)27-21(31)14-5-3-13(4-6-14)12-26-15-7-8-17-16(11-15)20(24)29-23(25)28-17/h3-8,11,18,26H,9-10,12H2,1-2H3,(H,27,31)(H4,24,25,28,29)/t18-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate?
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 466.50 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 44570511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).