diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate

C24H32N6O6 — CID 135493745

IUPACdiethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCC2CCc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)OCC
InChIInChI=1S/C24H32N6O6/c1-3-35-19(31)12-11-18(23(34)36-4-2)28-21(32)14-5-7-15(8-6-14)26-13-16-9-10-17-20(27-16)22(33)30-24(25)29-17/h5-8,16,18,26-27H,3-4,9-13H2,1-2H3,(H,28,32)(H3,25,29,30,33)
InChIKeyRPCLSMVVSRXQAO-UHFFFAOYSA-N
MW500.56 g/mol
LogP1.20
Rot. Bonds11

About diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate

diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 135493745) has the molecular formula C24H32N6O6 and a molecular weight of 500.56 g/mol. Its IUPAC name is diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID135493745
Molecular FormulaC24H32N6O6
Molecular Weight500.56 g/mol
Exact Mass500.24
IUPAC Namediethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NCC2CCc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)OCC
InChIInChI=1S/C24H32N6O6/c1-3-35-19(31)12-11-18(23(34)36-4-2)28-21(32)14-5-7-15(8-6-14)26-13-16-9-10-17-20(27-16)22(33)30-24(25)29-17/h5-8,16,18,26-27H,3-4,9-13H2,1-2H3,(H,28,32)(H3,25,29,30,33)
InChIKeyRPCLSMVVSRXQAO-UHFFFAOYSA-N
XLogP1.20
TPSA177.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid
CID 154029532
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
dimethyl (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid
CID 171370585
(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-formyloxy-5-oxopentanoic acid
CID 137208346
(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium
CID 174793751
calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 173290158
(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;methanesulfonic acid
CID 161028359
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
CID 5475856
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136756518
bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine
CID 174803409
(2S)-2-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate
CID 136630922

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 135493745) is diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NCC2CCc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is RPCLSMVVSRXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6/c1-3-35-19(31)12-11-18(23(34)36-4-2)28-21(32)14-5-7-15(8-6-14)26-13-16-9-10-17-20(27-16)22(33)30-24(25)29-17/h5-8,16,18,26-27H,3-4,9-13H2,1-2H3,(H,28,32)(H3,25,29,30,33).
What are the key properties of diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 500.56 g/mol, XLogP of 1.20, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135493745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).