dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate

C50H48N2O8 — CID 155093736

IUPACdibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
SMILESO=C(CC(NCc1cccc(-c2cccc(CNC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c2)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C50H48N2O8/c53-47(57-33-37-15-5-1-6-16-37)29-45(49(55)59-35-39-19-9-3-10-20-39)51-31-41-23-13-25-43(27-41)44-26-14-24-42(28-44)32-52-46(50(56)60-36-40-21-11-4-12-22-40)30-48(54)58-34-38-17-7-2-8-18-38/h1-28,45-46,51-52H,29-36H2
InChIKeyVLYZRIRTQGZGCA-UHFFFAOYSA-N
MW804.94 g/mol
LogP8.02
Rot. Bonds21

About dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate

dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate (PubChem CID 155093736) has the molecular formula C50H48N2O8 and a molecular weight of 804.94 g/mol. Its IUPAC name is dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
PubChem CID155093736
Molecular FormulaC50H48N2O8
Molecular Weight804.94 g/mol
Exact Mass804.34
IUPAC Namedibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
SMILESO=C(CC(NCc1cccc(-c2cccc(CNC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c2)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C50H48N2O8/c53-47(57-33-37-15-5-1-6-16-37)29-45(49(55)59-35-39-19-9-3-10-20-39)51-31-41-23-13-25-43(27-41)44-26-14-24-42(28-44)32-52-46(50(56)60-36-40-21-11-4-12-22-40)30-48(54)58-34-38-17-7-2-8-18-38/h1-28,45-46,51-52H,29-36H2
InChIKeyVLYZRIRTQGZGCA-UHFFFAOYSA-N
XLogP8.02
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate with MolForge

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Related Compounds

diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
(3-phenylphenyl)methyl propanoate
CID 67574989

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate?
The IUPAC name of dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate (CID 155093736) is dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate.
What is the SMILES notation for dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate?
The canonical SMILES for dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate is O=C(CC(NCc1cccc(-c2cccc(CNC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)c2)c1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate?
The InChIKey is VLYZRIRTQGZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2O8/c53-47(57-33-37-15-5-1-6-16-37)29-45(49(55)59-35-39-19-9-3-10-20-39)51-31-41-23-13-25-43(27-41)44-26-14-24-42(28-44)32-52-46(50(56)60-36-40-21-11-4-12-22-40)30-48(54)58-34-38-17-7-2-8-18-38/h1-28,45-46,51-52H,29-36H2.
What are the key properties of dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate?
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate has a molecular weight of 804.94 g/mol, XLogP of 8.02, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate is sourced from PubChem (CID 155093736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).