(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

C19H27BrN2O3 — CID 167239116

IUPAC(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrN2O3/c1-12(13-5-7-14(20)8-6-13)21-18(25)16-9-15(23)11-22(16)17(24)10-19(2,3)4/h5-8,12,15-16,23H,9-11H2,1-4H3,(H,21,25)/t12-,15+,16-/m0/s1
InChIKeyDSPJSTWORDPGHN-MAZHCROVSA-N
MW411.34 g/mol
LogP3.02
Rot. Bonds4

About (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167239116) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID167239116
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrN2O3/c1-12(13-5-7-14(20)8-6-13)21-18(25)16-9-15(23)11-22(16)17(24)10-19(2,3)4/h5-8,12,15-16,23H,9-11H2,1-4H3,(H,21,25)/t12-,15+,16-/m0/s1
InChIKeyDSPJSTWORDPGHN-MAZHCROVSA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188741
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;formic acid
CID 175799858
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 153398612
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976572
(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438464
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride
CID 156836816
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (CID 167239116) is (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is DSPJSTWORDPGHN-MAZHCROVSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-12(13-5-7-14(20)8-6-13)21-18(25)16-9-15(23)11-22(16)17(24)10-19(2,3)4/h5-8,12,15-16,23H,9-11H2,1-4H3,(H,21,25)/t12-,15+,16-/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167239116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).