dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate

C42H40N6O10 — CID 53386919

IUPACdibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
SMILESNc1nc(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N)nc1C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C42H40N6O10/c43-37-35(39(51)45-31(41(53)57-25-29-17-9-3-10-18-29)21-33(49)55-23-27-13-5-1-6-14-27)47-38(44)36(48-37)40(52)46-32(42(54)58-26-30-19-11-4-12-20-30)22-34(50)56-24-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2,(H2,44,47)(H2,43,48)(H,45,51)(H,46,52)/t31-,32-/m1/s1
InChIKeySVQDEJSQMGCFNM-ROJLCIKYSA-N
MW788.81 g/mol
LogP3.59
Rot. Bonds18

About dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate

dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate (PubChem CID 53386919) has the molecular formula C42H40N6O10 and a molecular weight of 788.81 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
PubChem CID53386919
Molecular FormulaC42H40N6O10
Molecular Weight788.81 g/mol
Exact Mass788.28
IUPAC Namedibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate
SMILESNc1nc(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N)nc1C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C42H40N6O10/c43-37-35(39(51)45-31(41(53)57-25-29-17-9-3-10-18-29)21-33(49)55-23-27-13-5-1-6-14-27)47-38(44)36(48-37)40(52)46-32(42(54)58-26-30-19-11-4-12-20-30)22-34(50)56-24-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2,(H2,44,47)(H2,43,48)(H,45,51)(H,46,52)/t31-,32-/m1/s1
InChIKeySVQDEJSQMGCFNM-ROJLCIKYSA-N
XLogP3.59
TPSA241.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.81
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate with MolForge

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Related Compounds

dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
CID 101092020
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
benzyl 3-benzamido-4-oxopentanoate
CID 19261358
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
dibenzyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]butanedioate
CID 27155333
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
dibenzyl (2S)-2-(3H-imidazo[4,5-c]pyridine-6-carbonylamino)butanedioate
CID 141343973

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate?
The IUPAC name of 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) is dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate is Nc1nc(C(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)c(N)nc1C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate?
The InChIKey is SVQDEJSQMGCFNM-ROJLCIKYSA-N. The full InChI is InChI=1S/C42H40N6O10/c43-37-35(39(51)45-31(41(53)57-25-29-17-9-3-10-18-29)21-33(49)55-23-27-13-5-1-6-14-27)47-38(44)36(48-37)40(52)46-32(42(54)58-26-30-19-11-4-12-20-30)22-34(50)56-24-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2,(H2,44,47)(H2,43,48)(H,45,51)(H,46,52)/t31-,32-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate?
dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate has a molecular weight of 788.81 g/mol, XLogP of 3.59, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[3,6-diamino-5-[[(2R)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 53386919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).