ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate

C17H25N5O6 — CID 157309478

IUPACethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate
SMILESCCOC(=O)[C@H](C)CC(=O)c1nc(N)c(C(=O)N[C@@H](C)C(=O)OCC)nc1N
InChIInChI=1S/C17H25N5O6/c1-5-27-16(25)8(3)7-10(23)11-13(18)22-12(14(19)21-11)15(24)20-9(4)17(26)28-6-2/h8-9H,5-7H2,1-4H3,(H2,18,22)(H2,19,21)(H,20,24)/t8-,9+/m1/s1
InChIKeyGYITYNSDHZMBER-BDAKNGLRSA-N
MW395.42 g/mol
LogP0.09
Rot. Bonds9

About ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate

ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 157309478) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate
PubChem CID157309478
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Nameethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate
SMILESCCOC(=O)[C@H](C)CC(=O)c1nc(N)c(C(=O)N[C@@H](C)C(=O)OCC)nc1N
InChIInChI=1S/C17H25N5O6/c1-5-27-16(25)8(3)7-10(23)11-13(18)22-12(14(19)21-11)15(24)20-9(4)17(26)28-6-2/h8-9H,5-7H2,1-4H3,(H2,18,22)(H2,19,21)(H,20,24)/t8-,9+/m1/s1
InChIKeyGYITYNSDHZMBER-BDAKNGLRSA-N
XLogP0.09
TPSA176.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-ethoxy-1-hydroxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]propanoate
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2-[[3,6-diamino-5-(1-carboxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoic acid
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ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
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ethyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoate
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(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate?
The IUPAC name of ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate (CID 157309478) is ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate is CCOC(=O)[C@H](C)CC(=O)c1nc(N)c(C(=O)N[C@@H](C)C(=O)OCC)nc1N.
What is the InChIKey of ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate?
The InChIKey is GYITYNSDHZMBER-BDAKNGLRSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-5-27-16(25)8(3)7-10(23)11-13(18)22-12(14(19)21-11)15(24)20-9(4)17(26)28-6-2/h8-9H,5-7H2,1-4H3,(H2,18,22)(H2,19,21)(H,20,24)/t8-,9+/m1/s1.
What are the key properties of ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate?
ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 395.42 g/mol, XLogP of 0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[3,6-diamino-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrazin-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 157309478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).