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

C34H40N6O8 — CID 87414459

IUPACdibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
SMILES[C-]#[N+]c1nc(N2CCOCC2)c(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1N(CCCO)CCOC
InChIInChI=1S/C34H40N6O8/c1-35-30-32(39(14-9-18-41)15-19-45-2)37-29(31(38-30)40-16-20-46-21-17-40)33(43)36-27(34(44)48-24-26-12-7-4-8-13-26)22-28(42)47-23-25-10-5-3-6-11-25/h3-8,10-13,27,41H,9,14-24H2,2H3,(H,36,43)/t27-/m1/s1
InChIKeyNSKHNNFIZVDFLH-HHHXNRCGSA-N
MW660.73 g/mol
LogP2.67
Rot. Bonds17

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

dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate (PubChem CID 87414459) has the molecular formula C34H40N6O8 and a molecular weight of 660.73 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
PubChem CID87414459
Molecular FormulaC34H40N6O8
Molecular Weight660.73 g/mol
Exact Mass660.29
IUPAC Namedibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate
SMILES[C-]#[N+]c1nc(N2CCOCC2)c(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1N(CCCO)CCOC
InChIInChI=1S/C34H40N6O8/c1-35-30-32(39(14-9-18-41)15-19-45-2)37-29(31(38-30)40-16-20-46-21-17-40)33(43)36-27(34(44)48-24-26-12-7-4-8-13-26)22-28(42)47-23-25-10-5-3-6-11-25/h3-8,10-13,27,41H,9,14-24H2,2H3,(H,36,43)/t27-/m1/s1
InChIKeyNSKHNNFIZVDFLH-HHHXNRCGSA-N
XLogP2.67
TPSA157.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

dibenzyl (2R)-2-[2-[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazin-2-yl]-2-oxoethyl]butanedioate
CID 159926439
(2R)-2-[[4-[3-[bis(2-methoxyethyl)amino]-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoyl]amino]butanedioic acid
CID 118592056
dibenzyl 2-[[3-chloro-5-cyano-6-[2-methoxyethyl(3-oxopropyl)amino]pyrazine-2-carbonyl]amino]butanedioate
CID 146604293
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 (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl N-[(2S)-1-[methyl(2-morpholin-4-ylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 52532454
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689
3-morpholin-4-yl-4-oxo-4-phenylmethoxybutanoic acid
CID 2943012
benzyl 2-methyl-3-(morpholin-4-ylamino)propanoate
CID 106484119
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate (CID 87414459) is dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate is [C-]#[N+]c1nc(N2CCOCC2)c(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)nc1N(CCCO)CCOC.
What is the InChIKey of dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is NSKHNNFIZVDFLH-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H40N6O8/c1-35-30-32(39(14-9-18-41)15-19-45-2)37-29(31(38-30)40-16-20-46-21-17-40)33(43)36-27(34(44)48-24-26-12-7-4-8-13-26)22-28(42)47-23-25-10-5-3-6-11-25/h3-8,10-13,27,41H,9,14-24H2,2H3,(H,36,43)/t27-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate?
dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 660.73 g/mol, XLogP of 2.67, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[6-[3-hydroxypropyl(2-methoxyethyl)amino]-5-isocyano-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 87414459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).