diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate

C23H29N5O5S — CID 15341974

IUPACdiethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(CCCc2c[nH]c3ncnc(N)c23)s1)C(=O)OCC
InChIInChI=1S/C23H29N5O5S/c1-3-32-18(29)11-9-16(23(31)33-4-2)28-22(30)17-10-8-15(34-17)7-5-6-14-12-25-21-19(14)20(24)26-13-27-21/h8,10,12-13,16H,3-7,9,11H2,1-2H3,(H,28,30)(H3,24,25,26,27)/t16-/m0/s1
InChIKeyRPBQTPIZEDSKBG-INIZCTEOSA-N
MW487.58 g/mol
LogP2.78
Rot. Bonds12

About diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate (PubChem CID 15341974) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
PubChem CID15341974
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Namediethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(CCCc2c[nH]c3ncnc(N)c23)s1)C(=O)OCC
InChIInChI=1S/C23H29N5O5S/c1-3-32-18(29)11-9-16(23(31)33-4-2)28-22(30)17-10-8-15(34-17)7-5-6-14-12-25-21-19(14)20(24)26-13-27-21/h8,10,12-13,16H,3-7,9,11H2,1-2H3,(H,28,30)(H3,24,25,26,27)/t16-/m0/s1
InChIKeyRPBQTPIZEDSKBG-INIZCTEOSA-N
XLogP2.78
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18984530
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442
diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
CID 67942848
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2S)-2-[[3-methyl-5-(3-sulfanylpropyl)thiophene-2-carbonyl]amino]pentanedioate
CID 10716065
diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate
CID 135485646
(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]-5-oxopentanoic acid
CID 137169910
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-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate
CID 10578442

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate (CID 15341974) is diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(CCCc2c[nH]c3ncnc(N)c23)s1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is RPBQTPIZEDSKBG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-3-32-18(29)11-9-16(23(31)33-4-2)28-22(30)17-10-8-15(34-17)7-5-6-14-12-25-21-19(14)20(24)26-13-27-21/h8,10,12-13,16H,3-7,9,11H2,1-2H3,(H,28,30)(H3,24,25,26,27)/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 487.58 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 15341974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).