2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid

C23H32BrNO5 — CID 157489480

IUPAC2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)CC(Cc2ccc(Br)cc2)C(=O)O)CC1
InChIInChI=1S/C23H32BrNO5/c1-23(2,3)30-22(29)25-14-16-4-8-17(9-5-16)20(26)13-18(21(27)28)12-15-6-10-19(24)11-7-15/h6-7,10-11,16-18H,4-5,8-9,12-14H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyBXCIFUWYFJRVEN-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.98
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid

2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid (PubChem CID 157489480) has the molecular formula C23H32BrNO5 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid
PubChem CID157489480
Molecular FormulaC23H32BrNO5
Molecular Weight482.42 g/mol
Exact Mass481.15
IUPAC Name2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)CC(Cc2ccc(Br)cc2)C(=O)O)CC1
InChIInChI=1S/C23H32BrNO5/c1-23(2,3)30-22(29)25-14-16-4-8-17(9-5-16)20(26)13-18(21(27)28)12-15-6-10-19(24)11-7-15/h6-7,10-11,16-18H,4-5,8-9,12-14H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyBXCIFUWYFJRVEN-UHFFFAOYSA-N
XLogP4.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122441539
6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
CID 162230487
tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]cyclohexyl]methyl]carbamate
CID 122441533
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid (CID 157489480) is 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)CC(Cc2ccc(Br)cc2)C(=O)O)CC1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid?
The InChIKey is BXCIFUWYFJRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO5/c1-23(2,3)30-22(29)25-14-16-4-8-17(9-5-16)20(26)13-18(21(27)28)12-15-6-10-19(24)11-7-15/h6-7,10-11,16-18H,4-5,8-9,12-14H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid?
2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid has a molecular weight of 482.42 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid is sourced from PubChem (CID 157489480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).