dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate

C47H51N5O10 — CID 68507106

IUPACdibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1-c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C47H51N5O10/c1-57-26-22-51(23-27-58-2)43-41(37-18-20-38(21-19-37)46(55)61-32-35-14-8-4-9-15-35)49-44(52-24-28-59-29-25-52)42(50-43)45(54)48-39(47(56)62-33-36-16-10-5-11-17-36)30-40(53)60-31-34-12-6-3-7-13-34/h3-21,39H,22-33H2,1-2H3,(H,48,54)
InChIKeyRXHZVMYPOHROET-UHFFFAOYSA-N
MW845.95 g/mol
LogP5.41
Rot. Bonds21

About dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate

dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate (PubChem CID 68507106) has the molecular formula C47H51N5O10 and a molecular weight of 845.95 g/mol. Its IUPAC name is dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
PubChem CID68507106
Molecular FormulaC47H51N5O10
Molecular Weight845.95 g/mol
Exact Mass845.36
IUPAC Namedibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1-c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C47H51N5O10/c1-57-26-22-51(23-27-58-2)43-41(37-18-20-38(21-19-37)46(55)61-32-35-14-8-4-9-15-35)49-44(52-24-28-59-29-25-52)42(50-43)45(54)48-39(47(56)62-33-36-16-10-5-11-17-36)30-40(53)60-31-34-12-6-3-7-13-34/h3-21,39H,22-33H2,1-2H3,(H,48,54)
InChIKeyRXHZVMYPOHROET-UHFFFAOYSA-N
XLogP5.41
TPSA167.95 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.95
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate (CID 68507106) is dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate is COCCN(CCOC)c1nc(C(=O)NC(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1-c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is RXHZVMYPOHROET-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N5O10/c1-57-26-22-51(23-27-58-2)43-41(37-18-20-38(21-19-37)46(55)61-32-35-14-8-4-9-15-35)49-44(52-24-28-59-29-25-52)42(50-43)45(54)48-39(47(56)62-33-36-16-10-5-11-17-36)30-40(53)60-31-34-12-6-3-7-13-34/h3-21,39H,22-33H2,1-2H3,(H,48,54).
What are the key properties of dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate?
dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 845.95 g/mol, XLogP of 5.41, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 68507106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).