propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate

C32H40N4O10 — CID 4928350

IUPACpropyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C(=O)OCCC)cc3)CC2)cc1
InChIInChI=1S/C32H40N4O10/c1-3-17-43-31(41)23-9-13-25(14-10-23)45-19-27(37)33-35-29(39)21-5-7-22(8-6-21)30(40)36-34-28(38)20-46-26-15-11-24(12-16-26)32(42)44-18-4-2/h9-16,21-22H,3-8,17-20H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
InChIKeyJTTRLKQYCUVRKB-UHFFFAOYSA-N
MW640.69 g/mol
LogP2.38
Rot. Bonds14

About propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate

propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate (PubChem CID 4928350) has the molecular formula C32H40N4O10 and a molecular weight of 640.69 g/mol. Its IUPAC name is propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
PubChem CID4928350
Molecular FormulaC32H40N4O10
Molecular Weight640.69 g/mol
Exact Mass640.27
IUPAC Namepropyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C(=O)OCCC)cc3)CC2)cc1
InChIInChI=1S/C32H40N4O10/c1-3-17-43-31(41)23-9-13-25(14-10-23)45-19-27(37)33-35-29(39)21-5-7-22(8-6-21)30(40)36-34-28(38)20-46-26-15-11-24(12-16-26)32(42)44-18-4-2/h9-16,21-22H,3-8,17-20H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
InChIKeyJTTRLKQYCUVRKB-UHFFFAOYSA-N
XLogP2.38
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[2-[2-(cyclohexylcarbamoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927767
propyl 4-[2-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927665
2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid
CID 4927617
propyl 4-[2-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927799
propyl 4-[2-[2-(4-butan-2-yloxybenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 17141452
N'-[2-(4-chlorophenoxy)acetyl]cyclopropanecarbohydrazide
CID 923350
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate
CID 54786846
propyl 4-butoxybenzoate
CID 43389566
propyl 4-[2-oxo-2-[2-(prop-2-enylcarbamothioyl)hydrazinyl]ethoxy]benzoate
CID 26169699
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
propyl 4-[2-oxo-2-[2-(1-phenylpropylidene)hydrazinyl]ethoxy]benzoate
CID 4927468

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate?
The IUPAC name of propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate (CID 4928350) is propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate?
The canonical SMILES for propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(C(=O)OCCC)cc3)CC2)cc1.
What is the InChIKey of propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate?
The InChIKey is JTTRLKQYCUVRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O10/c1-3-17-43-31(41)23-9-13-25(14-10-23)45-19-27(37)33-35-29(39)21-5-7-22(8-6-21)30(40)36-34-28(38)20-46-26-15-11-24(12-16-26)32(42)44-18-4-2/h9-16,21-22H,3-8,17-20H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40).
What are the key properties of propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate?
propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate has a molecular weight of 640.69 g/mol, XLogP of 2.38, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate is sourced from PubChem (CID 4928350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).