methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride

C21H31BrClN3O5 — CID 156836816

IUPACmethyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(Br)cc1.Cl
InChIInChI=1S/C21H30BrN3O5.ClH/c1-21(2,3)18(23)20(29)25-11-14(26)9-16(25)19(28)24-15(10-17(27)30-4)12-5-7-13(22)8-6-12;/h5-8,14-16,18,26H,9-11,23H2,1-4H3,(H,24,28);1H/t14-,15+,16+,18-;/m1./s1
InChIKeyPYKPFXIQVVKEMT-GENUWIKQSA-N
MW520.85 g/mol
LogP1.93
Rot. Bonds6

About methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride

methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride (PubChem CID 156836816) has the molecular formula C21H31BrClN3O5 and a molecular weight of 520.85 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride
PubChem CID156836816
Molecular FormulaC21H31BrClN3O5
Molecular Weight520.85 g/mol
Exact Mass519.11
IUPAC Namemethyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(Br)cc1.Cl
InChIInChI=1S/C21H30BrN3O5.ClH/c1-21(2,3)18(23)20(29)25-11-14(26)9-16(25)19(28)24-15(10-17(27)30-4)12-5-7-13(22)8-6-12;/h5-8,14-16,18,26H,9-11,23H2,1-4H3,(H,24,28);1H/t14-,15+,16+,18-;/m1./s1
InChIKeyPYKPFXIQVVKEMT-GENUWIKQSA-N
XLogP1.93
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.85
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170329705
(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 170156283
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167239116
(2S,4R)-N-[(1S)-1-(4-bromophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155533526
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 138693686
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methylidene-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175921446
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride (CID 156836816) is methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride is COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(Br)cc1.Cl.
What is the InChIKey of methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride?
The InChIKey is PYKPFXIQVVKEMT-GENUWIKQSA-N. The full InChI is InChI=1S/C21H30BrN3O5.ClH/c1-21(2,3)18(23)20(29)25-11-14(26)9-16(25)19(28)24-15(10-17(27)30-4)12-5-7-13(22)8-6-12;/h5-8,14-16,18,26H,9-11,23H2,1-4H3,(H,24,28);1H/t14-,15+,16+,18-;/m1./s1.
What are the key properties of methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride?
methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride has a molecular weight of 520.85 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-bromophenyl)propanoate;hydrochloride is sourced from PubChem (CID 156836816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).