methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H29BrN4O4 — CID 163894375

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C1(C)NC=C(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C21H29BrN4O4/c1-12(2)18(24-20(29)30-4)19(28)26-11-15(27)9-17(26)21(3)23-10-16(25-21)13-5-7-14(22)8-6-13/h5-8,10,12,15,17-18,23,25,27H,9,11H2,1-4H3,(H,24,29)/t15?,17-,18-,21?/m0/s1
InChIKeyQEIKEADQBZCRRR-JJQSQXROSA-N
MW481.39 g/mol
LogP2.00
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163894375) has the molecular formula C21H29BrN4O4 and a molecular weight of 481.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID163894375
Molecular FormulaC21H29BrN4O4
Molecular Weight481.39 g/mol
Exact Mass480.14
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C1(C)NC=C(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C21H29BrN4O4/c1-12(2)18(24-20(29)30-4)19(28)26-11-15(27)9-17(26)21(3)23-10-16(25-21)13-5-7-14(22)8-6-13/h5-8,10,12,15,17-18,23,25,27H,9,11H2,1-4H3,(H,24,29)/t15?,17-,18-,21?/m0/s1
InChIKeyQEIKEADQBZCRRR-JJQSQXROSA-N
XLogP2.00
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[4-(4-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]-1,2-dihydroimidazol-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89588974
tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 168896459
tert-butyl 2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169708835
tert-butyl (2S,4R)-2-[1-(4-bromo-2-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169727065
[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329794
[1-[(2S,4R)-2-[1-(4-bromo-3-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329796
[1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329797
Tert-butyl 2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 89690020
(2S,4R)-tert-butyl 2-((4-bromobenzyl)carbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 117719696
2-[(4-Bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 117779843
(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 118873001
tert-butyl ((S)-1-((2S,4R)-2-((4-bromobenzyl)carbamoyl)-4-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 121231099

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163894375) is methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C1(C)NC=C(c2ccc(Br)cc2)N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QEIKEADQBZCRRR-JJQSQXROSA-N. The full InChI is InChI=1S/C21H29BrN4O4/c1-12(2)18(24-20(29)30-4)19(28)26-11-15(27)9-17(26)21(3)23-10-16(25-21)13-5-7-14(22)8-6-13/h5-8,10,12,15,17-18,23,25,27H,9,11H2,1-4H3,(H,24,29)/t15?,17-,18-,21?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 481.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163894375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).