methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

C22H27BrN4O3 — CID 130399931

IUPACmethyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
SMILESCOC(=O)NN(C(=O)[C@H]1C2CCC(C2)[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C22H27BrN4O3/c1-12(2)27(26-22(29)30-3)21(28)19-15-5-4-14(10-15)18(19)20-24-11-17(25-20)13-6-8-16(23)9-7-13/h6-9,11-12,14-15,18-19H,4-5,10H2,1-3H3,(H,24,25)(H,26,29)/t14?,15?,18-,19-/m0/s1
InChIKeyJOFJLTWHGMCEFG-BURPLHJFSA-N
MW475.39 g/mol
LogP4.48
Rot. Bonds4

About methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 130399931) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
PubChem CID130399931
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Namemethyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
SMILESCOC(=O)NN(C(=O)[C@H]1C2CCC(C2)[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C22H27BrN4O3/c1-12(2)27(26-22(29)30-3)21(28)19-15-5-4-14(10-15)18(19)20-24-11-17(25-20)13-6-8-16(23)9-7-13/h6-9,11-12,14-15,18-19H,4-5,10H2,1-3H3,(H,24,25)(H,26,29)/t14?,15?,18-,19-/m0/s1
InChIKeyJOFJLTWHGMCEFG-BURPLHJFSA-N
XLogP4.48
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[3-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
CID 144903753
methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate
CID 90469260
(2-oxo-2-pyridin-3-ylethyl) (2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carboxylate
CID 130401368
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130400734
methyl N-[(2S)-1-[(2S,3S,5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139468300
methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89087352
methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620255
methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate
CID 59611470
methyl N-[[(2S)-2-[5-[4-[6-[2-[(1S,2R)-2-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]cyclohexyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]piperidine-1-carbonyl]-propan-2-ylamino]carbamate
CID 130401406
methyl N-[(2S)-1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496603
methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 144903695
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401281

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?
The IUPAC name of methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (CID 130399931) is methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.
What is the SMILES notation for methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?
The canonical SMILES for methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is COC(=O)NN(C(=O)[C@H]1C2CCC(C2)[C@@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?
The InChIKey is JOFJLTWHGMCEFG-BURPLHJFSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c1-12(2)27(26-22(29)30-3)21(28)19-15-5-4-14(10-15)18(19)20-24-11-17(25-20)13-6-8-16(23)9-7-13/h6-9,11-12,14-15,18-19H,4-5,10H2,1-3H3,(H,24,25)(H,26,29)/t14?,15?,18-,19-/m0/s1.
What are the key properties of methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?
methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 475.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2S,3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130399931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).