tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H35BrN4O5 — CID 142572450

IUPACtert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C
InChIInChI=1S/C25H35BrN4O5/c1-23(2,3)18(27-22(34)35-24(4,5)6)20(32)30-13-16(31)12-17(30)19-28-21(33)25(7,29-19)14-8-10-15(26)11-9-14/h8-11,16-18,31H,12-13H2,1-7H3,(H,27,34)(H,28,29,33)/t16-,17?,18-,25?/m1/s1
InChIKeyFEDDAFMOMZECFL-JRHCYDAKSA-N
MW551.48 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 142572450) has the molecular formula C25H35BrN4O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID142572450
Molecular FormulaC25H35BrN4O5
Molecular Weight551.48 g/mol
Exact Mass550.18
IUPAC Nametert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C
InChIInChI=1S/C25H35BrN4O5/c1-23(2,3)18(27-22(34)35-24(4,5)6)20(32)30-13-16(31)12-17(30)19-28-21(33)25(7,29-19)14-8-10-15(26)11-9-14/h8-11,16-18,31H,12-13H2,1-7H3,(H,27,34)(H,28,29,33)/t16-,17?,18-,25?/m1/s1
InChIKeyFEDDAFMOMZECFL-JRHCYDAKSA-N
XLogP3.09
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68090025
US11242344, Example 101.4
CID 142572353
US11242344, Example 101.3
CID 142572374
US11242344, Example 102.2
CID 142572725
US11242344, Example 101.2
CID 157494460
US11242344, Example 101.1
CID 157494461
tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611234
2-[5-(4-Bromo-phenyl)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620455
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 71111946
tert-butyl (2S,4R)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 71111993
tert-butyl ((S)-1-((2S,4R)-2-((4-bromobenzyl)carbamoyl)-4-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 121231099
tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 142572350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 142572450) is tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FEDDAFMOMZECFL-JRHCYDAKSA-N. The full InChI is InChI=1S/C25H35BrN4O5/c1-23(2,3)18(27-22(34)35-24(4,5)6)20(32)30-13-16(31)12-17(30)19-28-21(33)25(7,29-19)14-8-10-15(26)11-9-14/h8-11,16-18,31H,12-13H2,1-7H3,(H,27,34)(H,28,29,33)/t16-,17?,18-,25?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 551.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142572450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).