diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate

C25H31N5O6 — CID 10815149

IUPACdiethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)Cc2coc3nc(N)nc(N)c23)cc1)C(=O)OCC
InChIInChI=1S/C25H31N5O6/c1-4-34-19(31)11-10-18(24(33)35-5-2)28-22(32)16-8-6-15(7-9-16)14(3)12-17-13-36-23-20(17)21(26)29-25(27)30-23/h6-9,13-14,18H,4-5,10-12H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t14?,18-/m0/s1
InChIKeyORWKMYUISWHKRG-IBYPIGCZSA-N
MW497.55 g/mol
LogP2.74
Rot. Bonds11

About diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate (PubChem CID 10815149) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
PubChem CID10815149
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Namediethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)Cc2coc3nc(N)nc(N)c23)cc1)C(=O)OCC
InChIInChI=1S/C25H31N5O6/c1-4-34-19(31)11-10-18(24(33)35-5-2)28-22(32)16-8-6-15(7-9-16)14(3)12-17-13-36-23-20(17)21(26)29-25(27)30-23/h6-9,13-14,18H,4-5,10-12H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t14?,18-/m0/s1
InChIKeyORWKMYUISWHKRG-IBYPIGCZSA-N
XLogP2.74
TPSA172.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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 (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
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[(2,4-diamino-5-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 70354953
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-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
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-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate
CID 10052603
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate (CID 10815149) is diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(C(C)Cc2coc3nc(N)nc(N)c23)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate?
The InChIKey is ORWKMYUISWHKRG-IBYPIGCZSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-4-34-19(31)11-10-18(24(33)35-5-2)28-22(32)16-8-6-15(7-9-16)14(3)12-17-13-36-23-20(17)21(26)29-25(27)30-23/h6-9,13-14,18H,4-5,10-12H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t14?,18-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate has a molecular weight of 497.55 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10815149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).