dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate

C35H41N5O8 — CID 159926439

IUPACdibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate
SMILES[C-]#[N+]c1nc(N2CCOCC2)c(C(=O)C[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1N(CCCO)CCOC
InChIInChI=1S/C35H41N5O8/c1-36-32-34(39(14-9-18-41)15-19-45-2)37-31(33(38-32)40-16-20-46-21-17-40)29(42)22-28(35(44)48-25-27-12-7-4-8-13-27)23-30(43)47-24-26-10-5-3-6-11-26/h3-8,10-13,28,41H,9,14-25H2,2H3/t28-/m1/s1
InChIKeyNZBLLRFJBQODSW-MUUNZHRXSA-N
MW659.74 g/mol
LogP3.77
Rot. Bonds18

About dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate

dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate (PubChem CID 159926439) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate
PubChem CID159926439
Molecular FormulaC35H41N5O8
Molecular Weight659.74 g/mol
Exact Mass659.30
IUPAC Namedibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate
SMILES[C-]#[N+]c1nc(N2CCOCC2)c(C(=O)C[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1N(CCCO)CCOC
InChIInChI=1S/C35H41N5O8/c1-36-32-34(39(14-9-18-41)15-19-45-2)37-31(33(38-32)40-16-20-46-21-17-40)29(42)22-28(35(44)48-25-27-12-7-4-8-13-27)23-30(43)47-24-26-10-5-3-6-11-26/h3-8,10-13,28,41H,9,14-25H2,2H3/t28-/m1/s1
InChIKeyNZBLLRFJBQODSW-MUUNZHRXSA-N
XLogP3.77
TPSA144.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate with MolForge

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Related Compounds

dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
CID 87414459
2-[[4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
CID 139372465
(2R)-5-morpholin-4-yl-2-(2-oxo-2-phenylmethoxyethyl)pentanoic acid
CID 147392952
benzyl (3R)-3-hydroxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoate
CID 130196328
dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate
CID 146604293
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
3-[2-methoxyethyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 46133920
3-morpholin-4-yl-4-oxo-4-phenylmethoxybutanoic acid
CID 2943012
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate?
The IUPAC name of dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate (CID 159926439) is dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate?
The canonical SMILES for dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate is [C-]#[N+]c1nc(N2CCOCC2)c(C(=O)C[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1N(CCCO)CCOC.
What is the InChIKey of dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate?
The InChIKey is NZBLLRFJBQODSW-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-36-32-34(39(14-9-18-41)15-19-45-2)37-31(33(38-32)40-16-20-46-21-17-40)29(42)22-28(35(44)48-25-27-12-7-4-8-13-27)23-30(43)47-24-26-10-5-3-6-11-26/h3-8,10-13,28,41H,9,14-25H2,2H3/t28-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate?
dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate has a molecular weight of 659.74 g/mol, XLogP of 3.77, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate is sourced from PubChem (CID 159926439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).