diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate

C23H30N8O8 — CID 146213807

IUPACdiethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)c(OC2CC2)n1)C(=O)OCC
InChIInChI=1S/C23H30N8O8/c1-3-37-15(32)10-9-14(21(35)38-4-2)26-18(33)12-7-8-13(20(27-12)39-11-5-6-11)28-23(36)29-16-17(24)30-22(25)31-19(16)34/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,26,33)(H2,28,29,36)(H5,24,25,30,31,34)/t14-/m0/s1
InChIKeyLLDCGMYPGIIRGB-AWEZNQCLSA-N
MW546.54 g/mol
LogP0.52
Rot. Bonds12

About diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213807) has the molecular formula C23H30N8O8 and a molecular weight of 546.54 g/mol. Its IUPAC name is diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213807
Molecular FormulaC23H30N8O8
Molecular Weight546.54 g/mol
Exact Mass546.22
IUPAC Namediethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)c(OC2CC2)n1)C(=O)OCC
InChIInChI=1S/C23H30N8O8/c1-3-37-15(32)10-9-14(21(35)38-4-2)26-18(33)12-7-8-13(20(27-12)39-11-5-6-11)28-23(36)29-16-17(24)30-22(25)31-19(16)34/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,26,33)(H2,28,29,36)(H5,24,25,30,31,34)/t14-/m0/s1
InChIKeyLLDCGMYPGIIRGB-AWEZNQCLSA-N
XLogP0.52
TPSA242.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

diethyl (2S)-2-[(5-amino-6-cyclopropylpyridine-2-carbonyl)amino]pentanedioate
CID 175570678
diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate
CID 135485646
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-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CID 135533298
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
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 (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 (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl 2-[(2-piperidin-4-yl-1,3-oxazole-4-carbonyl)amino]pentanedioate
CID 3852120
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate (CID 146213807) is diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)c(OC2CC2)n1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is LLDCGMYPGIIRGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30N8O8/c1-3-37-15(32)10-9-14(21(35)38-4-2)26-18(33)12-7-8-13(20(27-12)39-11-5-6-11)28-23(36)29-16-17(24)30-22(25)31-19(16)34/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,26,33)(H2,28,29,36)(H5,24,25,30,31,34)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 546.54 g/mol, XLogP of 0.52, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[6-cyclopropyloxy-5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).