[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate

C37H44N2O9 — CID 70216023

IUPAC[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
SMILESCOc1cccc(C(=O)N(C(=O)OC(OC(=O)C(C)(C)C)C(=O)OCc2ccccc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C37H44N2O9/c1-23-19-24(2)21-27(20-23)30(40)39(37(7,8)9)38(31(41)28-17-14-18-29(45-10)25(28)3)35(44)48-33(47-34(43)36(4,5)6)32(42)46-22-26-15-12-11-13-16-26/h11-21,33H,22H2,1-10H3
InChIKeyIFAZBLJXZFSJKA-UHFFFAOYSA-N
MW660.76 g/mol
LogP6.71
Rot. Bonds8

About [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate

[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate (PubChem CID 70216023) has the molecular formula C37H44N2O9 and a molecular weight of 660.76 g/mol. Its IUPAC name is [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
PubChem CID70216023
Molecular FormulaC37H44N2O9
Molecular Weight660.76 g/mol
Exact Mass660.30
IUPAC Name[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
SMILESCOc1cccc(C(=O)N(C(=O)OC(OC(=O)C(C)(C)C)C(=O)OCc2ccccc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C37H44N2O9/c1-23-19-24(2)21-27(20-23)30(40)39(37(7,8)9)38(31(41)28-17-14-18-29(45-10)25(28)3)35(44)48-33(47-34(43)36(4,5)6)32(42)46-22-26-15-12-11-13-16-26/h11-21,33H,22H2,1-10H3
InChIKeyIFAZBLJXZFSJKA-UHFFFAOYSA-N
XLogP6.71
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate (CID 70216023) is [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate is COc1cccc(C(=O)N(C(=O)OC(OC(=O)C(C)(C)C)C(=O)OCc2ccccc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C.
What is the InChIKey of [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate?
The InChIKey is IFAZBLJXZFSJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O9/c1-23-19-24(2)21-27(20-23)30(40)39(37(7,8)9)38(31(41)28-17-14-18-29(45-10)25(28)3)35(44)48-33(47-34(43)36(4,5)6)32(42)46-22-26-15-12-11-13-16-26/h11-21,33H,22H2,1-10H3.
What are the key properties of [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate?
[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate has a molecular weight of 660.76 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70216023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).