dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate

C30H32ClN5O7 — CID 24852694

IUPACdibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(Cl)nc1C#N
InChIInChI=1S/C30H32ClN5O7/c1-40-15-13-36(14-16-41-2)28-24(18-32)33-27(31)26(35-28)29(38)34-23(30(39)43-20-22-11-7-4-8-12-22)17-25(37)42-19-21-9-5-3-6-10-21/h3-12,23H,13-17,19-20H2,1-2H3,(H,34,38)
InChIKeyMPBLGAKYCIKIBK-UHFFFAOYSA-N
MW610.07 g/mol
LogP3.08
Rot. Bonds16

About dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate

dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate (PubChem CID 24852694) has the molecular formula C30H32ClN5O7 and a molecular weight of 610.07 g/mol. Its IUPAC name is dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate
PubChem CID24852694
Molecular FormulaC30H32ClN5O7
Molecular Weight610.07 g/mol
Exact Mass609.20
IUPAC Namedibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(Cl)nc1C#N
InChIInChI=1S/C30H32ClN5O7/c1-40-15-13-36(14-16-41-2)28-24(18-32)33-27(31)26(35-28)29(38)34-23(30(39)43-20-22-11-7-4-8-12-22)17-25(37)42-19-21-9-5-3-6-10-21/h3-12,23H,13-17,19-20H2,1-2H3,(H,34,38)
InChIKeyMPBLGAKYCIKIBK-UHFFFAOYSA-N
XLogP3.08
TPSA152.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate (CID 24852694) is dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate is COCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(Cl)nc1C#N.
What is the InChIKey of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is MPBLGAKYCIKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O7/c1-40-15-13-36(14-16-41-2)28-24(18-32)33-27(31)26(35-28)29(38)34-23(30(39)43-20-22-11-7-4-8-12-22)17-25(37)42-19-21-9-5-3-6-10-21/h3-12,23H,13-17,19-20H2,1-2H3,(H,34,38).
What are the key properties of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate?
dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 610.07 g/mol, XLogP of 3.08, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 24852694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).