diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate

C21H30N6O6S — CID 135485646

IUPACdiethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCCCc2c(N)nc(N)[nH]c2=O)s1)C(=O)OCC
InChIInChI=1S/C21H30N6O6S/c1-3-32-16(28)10-7-13(20(31)33-4-2)25-19(30)14-8-9-15(34-14)24-11-5-6-12-17(22)26-21(23)27-18(12)29/h8-9,13,24H,3-7,10-11H2,1-2H3,(H,25,30)(H5,22,23,26,27,29)/t13-/m0/s1
InChIKeyXMHRROMDFHWHOD-ZDUSSCGKSA-N
MW494.57 g/mol
LogP1.05
Rot. Bonds13

About diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate (PubChem CID 135485646) has the molecular formula C21H30N6O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate
PubChem CID135485646
Molecular FormulaC21H30N6O6S
Molecular Weight494.57 g/mol
Exact Mass494.19
IUPAC Namediethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCCCc2c(N)nc(N)[nH]c2=O)s1)C(=O)OCC
InChIInChI=1S/C21H30N6O6S/c1-3-32-16(28)10-7-13(20(31)33-4-2)25-19(30)14-8-9-15(34-14)24-11-5-6-12-17(22)26-21(23)27-18(12)29/h8-9,13,24H,3-7,10-11H2,1-2H3,(H,25,30)(H5,22,23,26,27,29)/t13-/m0/s1
InChIKeyXMHRROMDFHWHOD-ZDUSSCGKSA-N
XLogP1.05
TPSA191.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
CID 15341974
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
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
diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CID 135533298
diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate
CID 146213807
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
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
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate
CID 10716065

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate (CID 135485646) is diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NCCCc2c(N)nc(N)[nH]c2=O)s1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is XMHRROMDFHWHOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H30N6O6S/c1-3-32-16(28)10-7-13(20(31)33-4-2)25-19(30)14-8-9-15(34-14)24-11-5-6-12-17(22)26-21(23)27-18(12)29/h8-9,13,24H,3-7,10-11H2,1-2H3,(H,25,30)(H5,22,23,26,27,29)/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 494.57 g/mol, XLogP of 1.05, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 135485646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).