dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate

C26H28N6O7 — CID 136813090

IUPACdimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(C#Cc2nc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3[nH]2)cc1)C(=O)OC
InChIInChI=1S/C26H28N6O7/c1-26(2,3)24(37)32-25-30-20-19(22(35)31-25)28-17(29-20)12-8-14-6-9-15(10-7-14)21(34)27-16(23(36)39-5)11-13-18(33)38-4/h6-7,9-10,16H,11,13H2,1-5H3,(H,27,34)(H3,28,29,30,31,32,35,37)/t16-/m0/s1
InChIKeyBCMGVGKOCNHIOJ-INIZCTEOSA-N
MW536.55 g/mol
LogP1.26
Rot. Bonds7

About dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate

dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate (PubChem CID 136813090) has the molecular formula C26H28N6O7 and a molecular weight of 536.55 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate
PubChem CID136813090
Molecular FormulaC26H28N6O7
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Namedimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(C#Cc2nc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3[nH]2)cc1)C(=O)OC
InChIInChI=1S/C26H28N6O7/c1-26(2,3)24(37)32-25-30-20-19(22(35)31-25)28-17(29-20)12-8-14-6-9-15(10-7-14)21(34)27-16(23(36)39-5)11-13-18(33)38-4/h6-7,9-10,16H,11,13H2,1-5H3,(H,27,34)(H3,28,29,30,31,32,35,37)/t16-/m0/s1
InChIKeyBCMGVGKOCNHIOJ-INIZCTEOSA-N
XLogP1.26
TPSA185.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-[[4-[3-(2,4-diacetamido-6-oxo-1H-pyrimidin-5-yl)propylamino]benzoyl]amino]pentanedioate
CID 135990644
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
dimethyl (2S)-2-[7-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]heptanoylamino]pentanedioate
CID 135979286
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioate
CID 135480292
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate
CID 135474508
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
CID 162641099
dimethyl (2S)-2-[[4-(7H-purin-6-ylamino)benzoyl]amino]pentanedioate
CID 138756578

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate (CID 136813090) is dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(C#Cc2nc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3[nH]2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate?
The InChIKey is BCMGVGKOCNHIOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N6O7/c1-26(2,3)24(37)32-25-30-20-19(22(35)31-25)28-17(29-20)12-8-14-6-9-15(10-7-14)21(34)27-16(23(36)39-5)11-13-18(33)38-4/h6-7,9-10,16H,11,13H2,1-5H3,(H,27,34)(H3,28,29,30,31,32,35,37)/t16-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate?
dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate has a molecular weight of 536.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 136813090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).