methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate

C26H33N3O5 — CID 118362847

IUPACmethyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate
SMILESCOC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3NNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(32)29-28-22-16-21(22)18-12-14-20(15-13-18)27-23(30)7-5-6-17-8-10-19(11-9-17)24(31)33-4/h8-15,21-22,28H,5-7,16H2,1-4H3,(H,27,30)(H,29,32)
InChIKeyMISJISDWJDSVPQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.32
Rot. Bonds9

About methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate

methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate (PubChem CID 118362847) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate
PubChem CID118362847
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Namemethyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate
SMILESCOC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3NNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(32)29-28-22-16-21(22)18-12-14-20(15-13-18)27-23(30)7-5-6-17-8-10-19(11-9-17)24(31)33-4/h8-15,21-22,28H,5-7,16H2,1-4H3,(H,27,30)(H,29,32)
InChIKeyMISJISDWJDSVPQ-UHFFFAOYSA-N
XLogP4.32
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate
CID 155469202
8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
CID 67457237
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
CID 118355522
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate?
The IUPAC name of methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate (CID 118362847) is methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate is COC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3NNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate?
The InChIKey is MISJISDWJDSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-26(2,3)34-25(32)29-28-22-16-21(22)18-12-14-20(15-13-18)27-23(30)7-5-6-17-8-10-19(11-9-17)24(31)33-4/h8-15,21-22,28H,5-7,16H2,1-4H3,(H,27,30)(H,29,32).
What are the key properties of methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate?
methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate has a molecular weight of 467.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate is sourced from PubChem (CID 118362847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).