diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

C24H29N5O6 — CID 135533298

IUPACdiethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)c2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)OCC
InChIInChI=1S/C24H29N5O6/c1-4-34-18(30)11-10-17(23(33)35-5-2)27-21(31)15-8-6-14(7-9-15)13(3)16-12-26-20-19(16)22(32)29-24(25)28-20/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,27,31)(H4,25,26,28,29,32)/t13?,17-/m0/s1
InChIKeyFAKIKDHQESDVIN-RUINGEJQSA-N
MW483.53 g/mol
LogP1.99
Rot. Bonds10

About diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate (PubChem CID 135533298) has the molecular formula C24H29N5O6 and a molecular weight of 483.53 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
PubChem CID135533298
Molecular FormulaC24H29N5O6
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Namediethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)c2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)OCC
InChIInChI=1S/C24H29N5O6/c1-4-34-18(30)11-10-17(23(33)35-5-2)27-21(31)15-8-6-14(7-9-15)13(3)16-12-26-20-19(16)22(32)29-24(25)28-20/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,27,31)(H4,25,26,28,29,32)/t13?,17-/m0/s1
InChIKeyFAKIKDHQESDVIN-RUINGEJQSA-N
XLogP1.99
TPSA169.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid
CID 137093447
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
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-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl](15N)amino]-5-ethoxy-5-oxopentanoyl](15N)amino]pentanedioate
CID 135506941
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
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid
CID 137139762
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate (CID 135533298) is diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)c2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
The InChIKey is FAKIKDHQESDVIN-RUINGEJQSA-N. The full InChI is InChI=1S/C24H29N5O6/c1-4-34-18(30)11-10-17(23(33)35-5-2)27-21(31)15-8-6-14(7-9-15)13(3)16-12-26-20-19(16)22(32)29-24(25)28-20/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,27,31)(H4,25,26,28,29,32)/t13?,17-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate has a molecular weight of 483.53 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135533298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).