dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate

C30H30ClN5O7 — CID 146604293

IUPACdibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCC=O)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(Cl)nc1C#N
InChIInChI=1S/C30H30ClN5O7/c1-41-16-14-36(13-8-15-37)28-24(18-32)33-27(31)26(35-28)29(39)34-23(30(40)43-20-22-11-6-3-7-12-22)17-25(38)42-19-21-9-4-2-5-10-21/h2-7,9-12,15,23H,8,13-14,16-17,19-20H2,1H3,(H,34,39)
InChIKeyYJMRWGBGEYAXOJ-UHFFFAOYSA-N
MW608.05 g/mol
LogP3.02
Rot. Bonds16

About dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate

dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate (PubChem CID 146604293) has the molecular formula C30H30ClN5O7 and a molecular weight of 608.05 g/mol. Its IUPAC name is dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate
PubChem CID146604293
Molecular FormulaC30H30ClN5O7
Molecular Weight608.05 g/mol
Exact Mass607.18
IUPAC Namedibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCC=O)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(Cl)nc1C#N
InChIInChI=1S/C30H30ClN5O7/c1-41-16-14-36(13-8-15-37)28-24(18-32)33-27(31)26(35-28)29(39)34-23(30(40)43-20-22-11-6-3-7-12-22)17-25(38)42-19-21-9-4-2-5-10-21/h2-7,9-12,15,23H,8,13-14,16-17,19-20H2,1H3,(H,34,39)
InChIKeyYJMRWGBGEYAXOJ-UHFFFAOYSA-N
XLogP3.02
TPSA160.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate with MolForge

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Related Compounds

3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carboxylic acid
CID 134457065
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
dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 87414459
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
CID 27155333
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl 4-[3,6-bis[bis(2-methoxyethyl)amino]-5-(3-methoxy-3-oxoprop-1-ynyl)pyrazin-2-yl]benzoate
CID 68505532

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate (CID 146604293) is dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate is COCCN(CCC=O)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(Cl)nc1C#N.
What is the InChIKey of dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is YJMRWGBGEYAXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O7/c1-41-16-14-36(13-8-15-37)28-24(18-32)33-27(31)26(35-28)29(39)34-23(30(40)43-20-22-11-6-3-7-12-22)17-25(38)42-19-21-9-4-2-5-10-21/h2-7,9-12,15,23H,8,13-14,16-17,19-20H2,1H3,(H,34,39).
What are the key properties of dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate?
dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 608.05 g/mol, XLogP of 3.02, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 146604293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).