dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate

C34H40N6O8 — CID 66735212

IUPACdibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1C#N
InChIInChI=1S/C34H40N6O8/c1-44-17-13-39(14-18-45-2)31-28(22-35)36-32(40-15-19-46-20-16-40)30(38-31)33(42)37-27(34(43)48-24-26-11-7-4-8-12-26)21-29(41)47-23-25-9-5-3-6-10-25/h3-12,27H,13-21,23-24H2,1-2H3,(H,37,42)/t27-/m1/s1
InChIKeyRMZCROPJORLCPE-HHHXNRCGSA-N
MW660.73 g/mol
LogP2.26
Rot. Bonds17

About dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate

dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate (PubChem CID 66735212) has the molecular formula C34H40N6O8 and a molecular weight of 660.73 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
PubChem CID66735212
Molecular FormulaC34H40N6O8
Molecular Weight660.73 g/mol
Exact Mass660.29
IUPAC Namedibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
SMILESCOCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1C#N
InChIInChI=1S/C34H40N6O8/c1-44-17-13-39(14-18-45-2)31-28(22-35)36-32(40-15-19-46-20-16-40)30(38-31)33(42)37-27(34(43)48-24-26-11-7-4-8-12-26)21-29(41)47-23-25-9-5-3-6-10-25/h3-12,27H,13-21,23-24H2,1-2H3,(H,37,42)/t27-/m1/s1
InChIKeyRMZCROPJORLCPE-HHHXNRCGSA-N
XLogP2.26
TPSA165.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

Dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-cyanopyrazine-2-carbonyl]amino]butanedioate
CID 24852694
Dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 24852695
Di-O-benzyl Relmapirazin
CID 53386918
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
(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-phenylmethoxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
CID 57815056
dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-3-chloro-5-isocyanopyrazine-2-carbonyl]amino]butanedioate
CID 57815063
dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 57815067
methyl (2S)-2-[[3,6-diamino-5-[[(2S)-1-methoxy-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]-3-phenylmethoxypropanoate
CID 57815072
Benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate
CID 58462512
benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate
CID 59146558
benzyl N-[3-[[5-(butylamino)-3-[4-(phenylmethoxycarbonylamino)butanoyl]-6-(propylcarbamoyl)pyrazin-2-yl]amino]propyl]carbamate
CID 59156395
Dibenzyl 2-[[3,6-diamino-5-[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
CID 67478406

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate (CID 66735212) is dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate is COCCN(CCOC)c1nc(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N2CCOCC2)nc1C#N.
What is the InChIKey of dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is RMZCROPJORLCPE-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40N6O8/c1-44-17-13-39(14-18-45-2)31-28(22-35)36-32(40-15-19-46-20-16-40)30(38-31)33(42)37-27(34(43)48-24-26-11-7-4-8-12-26)21-29(41)47-23-25-9-5-3-6-10-25/h3-12,27H,13-21,23-24H2,1-2H3,(H,37,42)/t27-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 660.73 g/mol, XLogP of 2.26, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-cyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 66735212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).