methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate

C31H39N5O7 — CID 139798655

IUPACmethyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
SMILES[H]/N=C(\NC(=O)OC(C)(C)COC(C)=O)c1cccc(-c2cc(C(=O)NCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)OC)c2)c1
InChIInChI=1S/C31H39N5O7/c1-19(32)36-11-9-21(10-12-36)17-34-28(38)25-14-24(15-26(16-25)29(39)41-5)22-7-6-8-23(13-22)27(33)35-30(40)43-31(3,4)18-42-20(2)37/h6-8,13-16,21,32H,9-12,17-18H2,1-5H3,(H,34,38)(H2,33,35,40)/b32-19+
InChIKeyXGXORTBSQFPJKL-BIZUNTBRSA-N
MW593.68 g/mol
LogP3.97
Rot. Bonds9

About methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate

methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate (PubChem CID 139798655) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
PubChem CID139798655
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Namemethyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
SMILES[H]/N=C(\NC(=O)OC(C)(C)COC(C)=O)c1cccc(-c2cc(C(=O)NCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)OC)c2)c1
InChIInChI=1S/C31H39N5O7/c1-19(32)36-11-9-21(10-12-36)17-34-28(38)25-14-24(15-26(16-25)29(39)41-5)22-7-6-8-23(13-22)27(33)35-30(40)43-31(3,4)18-42-20(2)37/h6-8,13-16,21,32H,9-12,17-18H2,1-5H3,(H,34,38)(H2,33,35,40)/b32-19+
InChIKeyXGXORTBSQFPJKL-BIZUNTBRSA-N
XLogP3.97
TPSA170.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate with MolForge

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Related Compounds

3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
CID 20637088
methyl 3-[4-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
CID 126449126
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
CID 20637142
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate (CID 139798655) is methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate is [H]/N=C(\NC(=O)OC(C)(C)COC(C)=O)c1cccc(-c2cc(C(=O)NCC3CCN(/C(C)=N/[H])CC3)cc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate?
The InChIKey is XGXORTBSQFPJKL-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-19(32)36-11-9-21(10-12-36)17-34-28(38)25-14-24(15-26(16-25)29(39)41-5)22-7-6-8-23(13-22)27(33)35-30(40)43-31(3,4)18-42-20(2)37/h6-8,13-16,21,32H,9-12,17-18H2,1-5H3,(H,34,38)(H2,33,35,40)/b32-19+.
What are the key properties of methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate?
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate has a molecular weight of 593.68 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 139798655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).