methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate

C22H32N2O5 — CID 174186419

IUPACmethyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C22H32N2O5/c1-15(16-9-11-17(12-10-16)18(25)28-5)23-19(26)22(13-7-6-8-14-22)24-20(27)29-21(2,3)4/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyKFOUFEGPGGTWQN-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.88
Rot. Bonds5

About methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate

methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate (PubChem CID 174186419) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
PubChem CID174186419
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namemethyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C22H32N2O5/c1-15(16-9-11-17(12-10-16)18(25)28-5)23-19(26)22(13-7-6-8-14-22)24-20(27)29-21(2,3)4/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,26)(H,24,27)
InChIKeyKFOUFEGPGGTWQN-UHFFFAOYSA-N
XLogP3.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-oxocyclohexyl]carbamate
CID 58292041
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
CID 163364914
1-acetamido-N-[(1S)-1-pyridin-4-ylethyl]cyclohexane-1-carboxamide
CID 95231374
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
methyl 4-[(1S)-1-[(3-aminooxolane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
CID 163364958
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
CID 123960665
CID 123960665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate (CID 174186419) is methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)cc1.
What is the InChIKey of methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate?
The InChIKey is KFOUFEGPGGTWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15(16-9-11-17(12-10-16)18(25)28-5)23-19(26)22(13-7-6-8-14-22)24-20(27)29-21(2,3)4/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate has a molecular weight of 404.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 174186419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).