2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C21H33N3O4 — CID 71222980

IUPAC2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2cnc(C=C(CCCNC(=O)OC(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C21H33N3O4/c1-15-7-9-18(10-8-15)24-13-17(23-14-24)12-16(19(25)26)6-5-11-22-20(27)28-21(2,3)4/h12-15,18H,5-11H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyRGBSDCINABELFL-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.41
Rot. Bonds7

About 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 71222980) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID71222980
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2cnc(C=C(CCCNC(=O)OC(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C21H33N3O4/c1-15-7-9-18(10-8-15)24-13-17(23-14-24)12-16(19(25)26)6-5-11-22-20(27)28-21(2,3)4/h12-15,18H,5-11H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyRGBSDCINABELFL-UHFFFAOYSA-N
XLogP4.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118966727
(2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid
CID 71223286
(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 71222838
ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate
CID 71225689
2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 53464264
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 137456354
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
tert-butyl N-[4-(2,4-dimethylpiperidin-1-yl)-4-oxobutyl]carbamate
CID 62330169
N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131863507
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 71222980) is 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC1CCC(n2cnc(C=C(CCCNC(=O)OC(C)(C)C)C(=O)O)c2)CC1.
What is the InChIKey of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is RGBSDCINABELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-15-7-9-18(10-8-15)24-13-17(23-14-24)12-16(19(25)26)6-5-11-22-20(27)28-21(2,3)4/h12-15,18H,5-11H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 71222980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).