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

C21H35N3O4 — CID 71222838

IUPAC(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2cnc(CC(CCCNC(=O)OC(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C21H35N3O4/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/h13-16,18H,5-12H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyNEEGGPWNMVKUMU-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.18
Rot. Bonds8

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

(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 71222838) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID71222838
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2cnc(CC(CCCNC(=O)OC(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C21H35N3O4/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/h13-16,18H,5-12H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyNEEGGPWNMVKUMU-UHFFFAOYSA-N
XLogP4.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 53464264
5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 137456354
(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
CID 160952016
(2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
CID 159222564
2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 71222980
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate
CID 22319388
ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate
CID 71225689
(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 130221725
methyl (2E)-2-[(1-cyclohexylimidazol-4-yl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118966727
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
2-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 71225120
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 71222838) is (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC1CCC(n2cnc(CC(CCCNC(=O)OC(C)(C)C)C(=O)O)c2)CC1.
What is the InChIKey of (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is NEEGGPWNMVKUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/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/h13-16,18H,5-12H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 393.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 71222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).