[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H45N3O9 — CID 70169817

IUPAC[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cccc(C(=O)N(C(=O)OCOC(=O)C(C)(C)NC(=O)OC(C)(C)C)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C33H45N3O9/c1-20-16-21(2)18-23(17-20)26(37)36(31(4,5)6)35(27(38)24-14-13-15-25(42-12)22(24)3)30(41)44-19-43-28(39)33(10,11)34-29(40)45-32(7,8)9/h13-18H,19H2,1-12H3,(H,34,40)
InChIKeyIRZAJERPUYOWPP-UHFFFAOYSA-N
MW627.74 g/mol
LogP5.86
Rot. Bonds7

About [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70169817) has the molecular formula C33H45N3O9 and a molecular weight of 627.74 g/mol. Its IUPAC name is [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID70169817
Molecular FormulaC33H45N3O9
Molecular Weight627.74 g/mol
Exact Mass627.32
IUPAC Name[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1cccc(C(=O)N(C(=O)OCOC(=O)C(C)(C)NC(=O)OC(C)(C)C)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C33H45N3O9/c1-20-16-21(2)18-23(17-20)26(37)36(31(4,5)6)35(27(38)24-14-13-15-25(42-12)22(24)3)30(41)44-19-43-28(39)33(10,11)34-29(40)45-32(7,8)9/h13-18H,19H2,1-12H3,(H,34,40)
InChIKeyIRZAJERPUYOWPP-UHFFFAOYSA-N
XLogP5.86
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 55.86
H-Bond Donors ≤ 51
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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Related Compounds

[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
CID 70216023
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
CID 12033239
[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
CID 70214688
benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate
CID 70218331
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate
CID 101132704
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805
N'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 24971173
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 59016614
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
tert-butyl 4-(3,5-dimethylbenzoyl)-4-[(3-methoxy-2-methylbenzoyl)amino]piperidine-1-carboxylate
CID 59713394

Frequently Asked Questions

What is the IUPAC name of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70169817) is [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cccc(C(=O)N(C(=O)OCOC(=O)C(C)(C)NC(=O)OC(C)(C)C)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C.
What is the InChIKey of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IRZAJERPUYOWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O9/c1-20-16-21(2)18-23(17-20)26(37)36(31(4,5)6)35(27(38)24-14-13-15-25(42-12)22(24)3)30(41)44-19-43-28(39)33(10,11)34-29(40)45-32(7,8)9/h13-18H,19H2,1-12H3,(H,34,40).
What are the key properties of [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 627.74 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70169817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).