dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate

C22H26N6O8S — CID 137150166

IUPACdimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1)C(=O)OC
InChIInChI=1S/C22H26N6O8S/c1-28(11-13-10-15-18(24-13)26-22(23)27-20(15)31)37(33,34)14-6-4-12(5-7-14)19(30)25-16(21(32)36-3)8-9-17(29)35-2/h4-7,10,16H,8-9,11H2,1-3H3,(H,25,30)(H4,23,24,26,27,31)/t16-/m0/s1
InChIKeyHJAGKVLPGJNUPD-INIZCTEOSA-N
MW534.55 g/mol
LogP-0.12
Rot. Bonds10

About dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate

dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate (PubChem CID 137150166) has the molecular formula C22H26N6O8S and a molecular weight of 534.55 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate
PubChem CID137150166
Molecular FormulaC22H26N6O8S
Molecular Weight534.55 g/mol
Exact Mass534.15
IUPAC Namedimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1)C(=O)OC
InChIInChI=1S/C22H26N6O8S/c1-28(11-13-10-15-18(24-13)26-22(23)27-20(15)31)37(33,34)14-6-4-12(5-7-14)19(30)25-16(21(32)36-3)8-9-17(29)35-2/h4-7,10,16H,8-9,11H2,1-3H3,(H,25,30)(H4,23,24,26,27,31)/t16-/m0/s1
InChIKeyHJAGKVLPGJNUPD-INIZCTEOSA-N
XLogP-0.12
TPSA206.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylcarbamoyl]benzoate
CID 137150170
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethoxy]benzoyl]amino]pentanedioic acid
CID 155519837
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
2-[[4-[7-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)heptyl]benzoyl]amino]pentanedioic acid
CID 135794245
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
(2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
CID 171587025
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 137256273
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-6-diethoxyphosphorylhexanoic acid
CID 135414298
dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-ethoxy-5-oxopentanoyl]amino]pentanedioate
CID 163197360

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate (CID 137150166) is dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc3c(=O)[nH]c(N)nc3[nH]2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate?
The InChIKey is HJAGKVLPGJNUPD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N6O8S/c1-28(11-13-10-15-18(24-13)26-22(23)27-20(15)31)37(33,34)14-6-4-12(5-7-14)19(30)25-16(21(32)36-3)8-9-17(29)35-2/h4-7,10,16H,8-9,11H2,1-3H3,(H,25,30)(H4,23,24,26,27,31)/t16-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate?
dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate has a molecular weight of 534.55 g/mol, XLogP of -0.12, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl-methylsulfamoyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 137150166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).