ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid

C27H44N4O4 — CID 143054316

IUPACethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
SMILESCC.CC.Cc1ccccc1Cn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C23H32N4O4.2C2H6/c1-15-9-6-7-10-17(15)13-27-19(20(28)29)16(2)24-21(27)26-12-8-11-18(14-26)25-22(30)31-23(3,4)5;2*1-2/h6-7,9-10,18H,8,11-14H2,1-5H3,(H,25,30)(H,28,29);2*1-2H3
InChIKeyVXKNNMYAMDMMPM-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.79
Rot. Bonds5

About ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid

ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid (PubChem CID 143054316) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
PubChem CID143054316
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Nameethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid
SMILESCC.CC.Cc1ccccc1Cn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C23H32N4O4.2C2H6/c1-15-9-6-7-10-17(15)13-27-19(20(28)29)16(2)24-21(27)26-12-8-11-18(14-26)25-22(30)31-23(3,4)5;2*1-2/h6-7,9-10,18H,8,11-14H2,1-5H3,(H,25,30)(H,28,29);2*1-2H3
InChIKeyVXKNNMYAMDMMPM-UHFFFAOYSA-N
XLogP5.79
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 143054247
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370
tert-butyl N-[1-[6-(cyclohexa-1,2,4-triene-1-carbonyl)-5-methyl-3-[(2-methylphenyl)methyl]-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 143054280
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291
tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 142901087
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174166
ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate
CID 142960527
tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874240
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate
CID 58874354

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
The IUPAC name of ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid (CID 143054316) is ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
The canonical SMILES for ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid is CC.CC.Cc1ccccc1Cn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc(C)c1C(=O)O.
What is the InChIKey of ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
The InChIKey is VXKNNMYAMDMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4.2C2H6/c1-15-9-6-7-10-17(15)13-27-19(20(28)29)16(2)24-21(27)26-12-8-11-18(14-26)25-22(30)31-23(3,4)5;2*1-2/h6-7,9-10,18H,8,11-14H2,1-5H3,(H,25,30)(H,28,29);2*1-2H3.
What are the key properties of ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid?
ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid has a molecular weight of 488.67 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-[(2-methylphenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 143054316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).