dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate

C37H42N2O9 — CID 89259732

IUPACdibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate
SMILESO=C(C[C@H](NC(O)N[C@@H](CCOOCc1ccccc1)COOCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H42N2O9/c40-35(43-24-29-13-5-1-6-14-29)23-34(36(41)44-25-30-15-7-2-8-16-30)39-37(42)38-33(28-48-47-27-32-19-11-4-12-20-32)21-22-45-46-26-31-17-9-3-10-18-31/h1-20,33-34,37-39,42H,21-28H2/t33-,34-,37?/m0/s1
InChIKeyKJOLSDPDUYWVJQ-JWTXWEFBSA-N
MW658.75 g/mol
LogP4.74
Rot. Bonds22

About dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate

dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate (PubChem CID 89259732) has the molecular formula C37H42N2O9 and a molecular weight of 658.75 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate
PubChem CID89259732
Molecular FormulaC37H42N2O9
Molecular Weight658.75 g/mol
Exact Mass658.29
IUPAC Namedibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate
SMILESO=C(C[C@H](NC(O)N[C@@H](CCOOCc1ccccc1)COOCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H42N2O9/c40-35(43-24-29-13-5-1-6-14-29)23-34(36(41)44-25-30-15-7-2-8-16-30)39-37(42)38-33(28-48-47-27-32-19-11-4-12-20-32)21-22-45-46-26-31-17-9-3-10-18-31/h1-20,33-34,37-39,42H,21-28H2/t33-,34-,37?/m0/s1
InChIKeyKJOLSDPDUYWVJQ-JWTXWEFBSA-N
XLogP4.74
TPSA133.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate
CID 89259689
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl 2-amino-2-hydroxyacetate
CID 123342440
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
benzyl 3-hydroxybutanoate
CID 562226
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate?
The IUPAC name of dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate (CID 89259732) is dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate is O=C(C[C@H](NC(O)N[C@@H](CCOOCc1ccccc1)COOCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate?
The InChIKey is KJOLSDPDUYWVJQ-JWTXWEFBSA-N. The full InChI is InChI=1S/C37H42N2O9/c40-35(43-24-29-13-5-1-6-14-29)23-34(36(41)44-25-30-15-7-2-8-16-30)39-37(42)38-33(28-48-47-27-32-19-11-4-12-20-32)21-22-45-46-26-31-17-9-3-10-18-31/h1-20,33-34,37-39,42H,21-28H2/t33-,34-,37?/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate?
dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate has a molecular weight of 658.75 g/mol, XLogP of 4.74, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[[[(2S)-1,4-bis(benzylperoxy)butan-2-yl]amino]-hydroxymethyl]amino]butanedioate is sourced from PubChem (CID 89259732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).