[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate

C37H44N2O7 — CID 101132704

IUPAC[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate
SMILESCCC/C=C/CC(=O)OC(OC(=O)N(C(=O)c1cccc(OC)c1C)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C37H44N2O7/c1-9-10-11-15-21-32(40)45-35(28-17-13-12-14-18-28)46-36(43)38(34(42)30-19-16-20-31(44-8)27(30)4)39(37(5,6)7)33(41)29-23-25(2)22-26(3)24-29/h11-20,22-24,35H,9-10,21H2,1-8H3/b15-11+
InChIKeyVPXMIKKYRFXDST-RVDMUPIBSA-N
MW628.77 g/mol
LogP8.04
Rot. Bonds10

About [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate

[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate (PubChem CID 101132704) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate.

Molecular Properties

Compound Name[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate
PubChem CID101132704
Molecular FormulaC37H44N2O7
Molecular Weight628.77 g/mol
Exact Mass628.31
IUPAC Name[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate
SMILESCCC/C=C/CC(=O)OC(OC(=O)N(C(=O)c1cccc(OC)c1C)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C37H44N2O7/c1-9-10-11-15-21-32(40)45-35(28-17-13-12-14-18-28)46-36(43)38(34(42)30-19-16-20-31(44-8)27(30)4)39(37(5,6)7)33(41)29-23-25(2)22-26(3)24-29/h11-20,22-24,35H,9-10,21H2,1-8H3/b15-11+
InChIKeyVPXMIKKYRFXDST-RVDMUPIBSA-N
XLogP8.04
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
CID 12033239
[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
CID 70216023
benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate
CID 70218331
[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
CID 70214688
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70169817
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 24971173
N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 59016614
N'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754
N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
CID 89457066
N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 66764185
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805

Frequently Asked Questions

What is the IUPAC name of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate?
The IUPAC name of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate (CID 101132704) is [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate.
What is the SMILES notation for [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate?
The canonical SMILES for [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate is CCC/C=C/CC(=O)OC(OC(=O)N(C(=O)c1cccc(OC)c1C)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)c1ccccc1.
What is the InChIKey of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate?
The InChIKey is VPXMIKKYRFXDST-RVDMUPIBSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-9-10-11-15-21-32(40)45-35(28-17-13-12-14-18-28)46-36(43)38(34(42)30-19-16-20-31(44-8)27(30)4)39(37(5,6)7)33(41)29-23-25(2)22-26(3)24-29/h11-20,22-24,35H,9-10,21H2,1-8H3/b15-11+.
What are the key properties of [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate?
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate has a molecular weight of 628.77 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-phenylmethyl] (E)-hept-3-enoate is sourced from PubChem (CID 101132704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).