diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate

C26H34N6O5 — CID 14774626

IUPACdiethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)OCC
InChIInChI=1S/C26H34N6O5/c1-4-36-20(33)13-12-19(25(35)37-5-2)30-24(34)17-10-8-16(9-11-17)15(3)6-7-18-14-29-23-21(18)22(27)31-26(28)32-23/h8-11,14-15,19H,4-7,12-13H2,1-3H3,(H,30,34)(H5,27,28,29,31,32)/t15?,19-/m0/s1
InChIKeyLDYYOXYPKYQIQO-FUBQLUNQSA-N
MW510.60 g/mol
LogP2.86
Rot. Bonds12

About diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate (PubChem CID 14774626) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
PubChem CID14774626
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Namediethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)OCC
InChIInChI=1S/C26H34N6O5/c1-4-36-20(33)13-12-19(25(35)37-5-2)30-24(34)17-10-8-16(9-11-17)15(3)6-7-18-14-29-23-21(18)22(27)31-26(28)32-23/h8-11,14-15,19H,4-7,12-13H2,1-3H3,(H,30,34)(H5,27,28,29,31,32)/t15?,19-/m0/s1
InChIKeyLDYYOXYPKYQIQO-FUBQLUNQSA-N
XLogP2.86
TPSA175.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
CID 67942848
(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849024
diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
CID 10815149
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
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
CID 67756759
diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
CID 15341974
(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10674878
(2S)-2-[[4-[1-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)hex-5-yn-3-yl]benzoyl]amino]pentanedioic acid
CID 54117554
diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate
CID 10530665
methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate
CID 10793415
5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
CID 10840895

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate (CID 14774626) is diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)CCc2c[nH]c3nc(N)nc(N)c23)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate?
The InChIKey is LDYYOXYPKYQIQO-FUBQLUNQSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-4-36-20(33)13-12-19(25(35)37-5-2)30-24(34)17-10-8-16(9-11-17)15(3)6-7-18-14-29-23-21(18)22(27)31-26(28)32-23/h8-11,14-15,19H,4-7,12-13H2,1-3H3,(H,30,34)(H5,27,28,29,31,32)/t15?,19-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate has a molecular weight of 510.60 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 14774626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).