dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

C22H25N9O6 — CID 125332374

IUPACdimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2nc3c(N)nc(N)nc3nc2C(N)=O)cc1)C(=O)OC
InChIInChI=1S/C22H25N9O6/c1-36-14(32)8-7-12(21(35)37-2)28-20(34)10-3-5-11(6-4-10)26-9-13-15(18(24)33)29-19-16(27-13)17(23)30-22(25)31-19/h3-6,12,26H,7-9H2,1-2H3,(H2,24,33)(H,28,34)(H4,23,25,29,30,31)/t12-/m1/s1
InChIKeyBHJBRJCLLJOAMO-GFCCVEGCSA-N
MW511.50 g/mol
LogP-0.48
Rot. Bonds10

About dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 125332374) has the molecular formula C22H25N9O6 and a molecular weight of 511.50 g/mol. Its IUPAC name is dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID125332374
Molecular FormulaC22H25N9O6
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Namedimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2nc3c(N)nc(N)nc3nc2C(N)=O)cc1)C(=O)OC
InChIInChI=1S/C22H25N9O6/c1-36-14(32)8-7-12(21(35)37-2)28-20(34)10-3-5-11(6-4-10)26-9-13-15(18(24)33)29-19-16(27-13)17(23)30-22(25)31-19/h3-6,12,26H,7-9H2,1-2H3,(H2,24,33)(H,28,34)(H4,23,25,29,30,31)/t12-/m1/s1
InChIKeyBHJBRJCLLJOAMO-GFCCVEGCSA-N
XLogP-0.48
TPSA240.42 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 70354953
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
2-[[4-[(5,7-diaminopyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioic acid;N,N-dimethylacetamide;hydrochloride
CID 54610658
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616234
diethyl 2-[[4-[(7-amino-5-sulfanylidene-8H-pyrimido[5,4-e][1,2,4]triazin-3-yl)methylamino]benzoyl]amino]pentanedioate
CID 5475856

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 125332374) is dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is COC(=O)CC[C@@H](NC(=O)c1ccc(NCc2nc3c(N)nc(N)nc3nc2C(N)=O)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is BHJBRJCLLJOAMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25N9O6/c1-36-14(32)8-7-12(21(35)37-2)28-20(34)10-3-5-11(6-4-10)26-9-13-15(18(24)33)29-19-16(27-13)17(23)30-22(25)31-19/h3-6,12,26H,7-9H2,1-2H3,(H2,24,33)(H,28,34)(H4,23,25,29,30,31)/t12-/m1/s1.
What are the key properties of dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 511.50 g/mol, XLogP of -0.48, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 125332374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).