methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate

C25H33N3O6 — CID 118293707

IUPACmethyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(CNNC(=O)C(C)N(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H33N3O6/c1-17(28(5)24(31)34-25(2,3)4)22(29)27-26-15-18-9-13-21(14-10-18)33-16-19-7-11-20(12-8-19)23(30)32-6/h7-14,17,26H,15-16H2,1-6H3,(H,27,29)
InChIKeyRETZYFAYFCCOFY-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.43
Rot. Bonds9

About methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate (PubChem CID 118293707) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate
PubChem CID118293707
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namemethyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(CNNC(=O)C(C)N(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H33N3O6/c1-17(28(5)24(31)34-25(2,3)4)22(29)27-26-15-18-9-13-21(14-10-18)33-16-19-7-11-20(12-8-19)23(30)32-6/h7-14,17,26H,15-16H2,1-6H3,(H,27,29)
InChIKeyRETZYFAYFCCOFY-UHFFFAOYSA-N
XLogP3.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate (CID 118293707) is methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(CNNC(=O)C(C)N(C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate?
The InChIKey is RETZYFAYFCCOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-17(28(5)24(31)34-25(2,3)4)22(29)27-26-15-18-9-13-21(14-10-18)33-16-19-7-11-20(12-8-19)23(30)32-6/h7-14,17,26H,15-16H2,1-6H3,(H,27,29).
What are the key properties of methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate has a molecular weight of 471.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]hydrazinyl]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 118293707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).