[(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C19H23BrN4O3 — CID 70664170

IUPAC[(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1cnc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C19H23BrN4O3/c1-11(2)16(23-19(26)27)18(25)24-9-3-4-15(24)14-10-21-17(22-14)12-5-7-13(20)8-6-12/h5-8,10-11,15-16,23H,3-4,9H2,1-2H3,(H,21,22)(H,26,27)/t15-,16-/m0/s1
InChIKeyMRHIERLAHRHEGL-HOTGVXAUSA-N
MW435.32 g/mol
LogP3.79
Rot. Bonds5

About [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 70664170) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID70664170
Molecular FormulaC19H23BrN4O3
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name[(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1cnc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C19H23BrN4O3/c1-11(2)16(23-19(26)27)18(25)24-9-3-4-15(24)14-10-21-17(22-14)12-5-7-13(20)8-6-12/h5-8,10-11,15-16,23H,3-4,9H2,1-2H3,(H,21,22)(H,26,27)/t15-,16-/m0/s1
InChIKeyMRHIERLAHRHEGL-HOTGVXAUSA-N
XLogP3.79
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(2S)-1-[2-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610917
methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123510376
methyl N-[(2S)-1-[2-[2-[4-[4-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-2-yl]phenyl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70831310
methyl N-[(2S)-1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496603
[1-[2-(5-chloro-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 145201835
[1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 150728755
[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 154015533
phenyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90137336
[(2S)-1-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 126502646
2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401015
[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 69265554
[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid;dihydrochloride
CID 67033525

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 70664170) is [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1cnc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MRHIERLAHRHEGL-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-11(2)16(23-19(26)27)18(25)24-9-3-4-15(24)14-10-21-17(22-14)12-5-7-13(20)8-6-12/h5-8,10-11,15-16,23H,3-4,9H2,1-2H3,(H,21,22)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 435.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[2-(4-bromophenyl)-1H-imidazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 70664170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).