[(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]carbamic acid

C21H27BrN4O5 — CID 166771161

IUPAC[(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]carbamic acid
SMILESCC1(c2ccc(Br)cc2)N=C(C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)NC1=O
InChIInChI=1S/C21H27BrN4O5/c1-20(2,3)15(23-19(30)31)17(28)26-10-13(27)9-14(26)16-24-18(29)21(4,25-16)11-5-7-12(22)8-6-11/h5-8,13-15,23,27H,9-10H2,1-4H3,(H,30,31)(H,24,25,29)/t13-,14?,15-,21?/m1/s1
InChIKeyYUWCNHZQCOTIRB-NSOWYUBSSA-N
MW495.37 g/mol
LogP1.84
Rot. Bonds4

About [(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]carbamic acid

[(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]carbamic acid (PubChem CID 166771161) has the molecular formula C21H27BrN4O5 and a molecular weight of 495.37 g/mol. Its IUPAC name is [(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]carbamic acid.

Molecular Properties

Compound Name[(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]carbamic acid
PubChem CID166771161
Molecular FormulaC21H27BrN4O5
Molecular Weight495.37 g/mol
Exact Mass494.12
IUPAC Name[(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]carbamic acid
SMILESCC1(c2ccc(Br)cc2)N=C(C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)NC1=O
InChIInChI=1S/C21H27BrN4O5/c1-20(2,3)15(23-19(30)31)17(28)26-10-13(27)9-14(26)16-24-18(29)21(4,25-16)11-5-7-12(22)8-6-11/h5-8,13-15,23,27H,9-10H2,1-4H3,(H,30,31)(H,24,25,29)/t13-,14?,15-,21?/m1/s1
InChIKeyYUWCNHZQCOTIRB-NSOWYUBSSA-N
XLogP1.84
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(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]carbamic acid?
The IUPAC name of [(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]carbamic acid (CID 166771161) is [(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]carbamic acid.
What is the SMILES notation for [(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]carbamic acid?
The canonical SMILES for [(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]carbamic acid is CC1(c2ccc(Br)cc2)N=C(C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)NC1=O.
What is the InChIKey of [(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]carbamic acid?
The InChIKey is YUWCNHZQCOTIRB-NSOWYUBSSA-N. The full InChI is InChI=1S/C21H27BrN4O5/c1-20(2,3)15(23-19(30)31)17(28)26-10-13(27)9-14(26)16-24-18(29)21(4,25-16)11-5-7-12(22)8-6-11/h5-8,13-15,23,27H,9-10H2,1-4H3,(H,30,31)(H,24,25,29)/t13-,14?,15-,21?/m1/s1.
What are the key properties of [(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]carbamic acid?
[(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]carbamic acid has a molecular weight of 495.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]carbamic acid is sourced from PubChem (CID 166771161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).