benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate

C19H24N6O5 — CID 67890720

IUPACbenzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
SMILESCOCCNC(=O)c1nc(N)c(C(=O)NCCC(=O)OCc2ccccc2)nc1N
InChIInChI=1S/C19H24N6O5/c1-29-10-9-23-19(28)15-17(21)24-14(16(20)25-15)18(27)22-8-7-13(26)30-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,20,25)(H2,21,24)(H,22,27)(H,23,28)
InChIKeyKSVUFXCTPITXAH-UHFFFAOYSA-N
MW416.44 g/mol
LogP-0.12
Rot. Bonds10

About benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate

benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate (PubChem CID 67890720) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
PubChem CID67890720
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Namebenzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
SMILESCOCCNC(=O)c1nc(N)c(C(=O)NCCC(=O)OCc2ccccc2)nc1N
InChIInChI=1S/C19H24N6O5/c1-29-10-9-23-19(28)15-17(21)24-14(16(20)25-15)18(27)22-8-7-13(26)30-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,20,25)(H2,21,24)(H,22,27)(H,23,28)
InChIKeyKSVUFXCTPITXAH-UHFFFAOYSA-N
XLogP-0.12
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
CID 53386919
3,6-diamino-2-N,5-N-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide
CID 70688451
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 3-[2-[ethyl(2-methoxyethyl)amino]ethylamino]propanoate
CID 57301995
benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
CID 19883631
3-[[3,6-diamino-5-(5-oxohexanoyl)pyrazine-2-carbonyl]amino]propanoyl benzoate
CID 157329231
benzyl 3-(2,3,4,5,6-pentahydroxyhexylcarbamoylamino)propanoate
CID 163816077

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate?
The IUPAC name of benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate (CID 67890720) is benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate is COCCNC(=O)c1nc(N)c(C(=O)NCCC(=O)OCc2ccccc2)nc1N.
What is the InChIKey of benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is KSVUFXCTPITXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-29-10-9-23-19(28)15-17(21)24-14(16(20)25-15)18(27)22-8-7-13(26)30-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,20,25)(H2,21,24)(H,22,27)(H,23,28).
What are the key properties of benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate?
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 416.44 g/mol, XLogP of -0.12, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67890720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).