dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate

C25H31N5O8 — CID 54068961

IUPACdimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(CCn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)o1)C(=O)OC
InChIInChI=1S/C25H31N5O8/c1-25(2,3)24(35)29-18-12-15-20(28-18)26-13-30(22(15)33)11-10-14-6-8-17(38-14)21(32)27-16(23(34)37-5)7-9-19(31)36-4/h6,8,12-13,16,28H,7,9-11H2,1-5H3,(H,27,32)(H,29,35)/t16-/m0/s1
InChIKeyMFAJIQJNTAGNSQ-INIZCTEOSA-N
MW529.55 g/mol
LogP1.77
Rot. Bonds10

About dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate

dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate (PubChem CID 54068961) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate
PubChem CID54068961
Molecular FormulaC25H31N5O8
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Namedimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(CCn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)o1)C(=O)OC
InChIInChI=1S/C25H31N5O8/c1-25(2,3)24(35)29-18-12-15-20(28-18)26-13-30(22(15)33)11-10-14-6-8-17(38-14)21(32)27-16(23(34)37-5)7-9-19(31)36-4/h6,8,12-13,16,28H,7,9-11H2,1-5H3,(H,27,32)(H,29,35)/t16-/m0/s1
InChIKeyMFAJIQJNTAGNSQ-INIZCTEOSA-N
XLogP1.77
TPSA174.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]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

diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate
CID 67828671
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)prop-1-en-2-yl]benzoyl]amino]pentanedioate
CID 54241046
diethyl (2S)-2-[[4-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethynyl]thiophen-2-yl]methylamino]pentanedioate
CID 67939488
(2S)-2-[[4-[2-(6-amino-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl]-2-fluorobenzoyl]amino]pentanedioic acid
CID 54321758
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
dimethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1,7-dihydropurin-8-yl]ethynyl]benzoyl]amino]pentanedioate
CID 136813090
methyl 2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoate
CID 21046594
(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid
CID 67626869
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255
methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
CID 39723313
6-methyl-3-(2-thiophen-3-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 19004986

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate (CID 54068961) is dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(CCn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)o1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate?
The InChIKey is MFAJIQJNTAGNSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31N5O8/c1-25(2,3)24(35)29-18-12-15-20(28-18)26-13-30(22(15)33)11-10-14-6-8-17(38-14)21(32)27-16(23(34)37-5)7-9-19(31)36-4/h6,8,12-13,16,28H,7,9-11H2,1-5H3,(H,27,32)(H,29,35)/t16-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate?
dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate has a molecular weight of 529.55 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[5-[2-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]furan-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 54068961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).