methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate

C20H24BrF4N3O4 — CID 11341461

IUPACmethyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C20H24BrF4N3O4/c1-19(2,22)8-13(17(30)27-14-9-28(10-15(14)29)18(31)32-3)26-16(20(23,24)25)11-4-6-12(21)7-5-11/h4-7,13-14,16,26H,8-10H2,1-3H3,(H,27,30)/t13-,14?,16-/m0/s1
InChIKeyIJMCMTMLMJGTLF-SFIRGFGWSA-N
MW526.33 g/mol
LogP3.28
Rot. Bonds7

About methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate

methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate (PubChem CID 11341461) has the molecular formula C20H24BrF4N3O4 and a molecular weight of 526.33 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
PubChem CID11341461
Molecular FormulaC20H24BrF4N3O4
Molecular Weight526.33 g/mol
Exact Mass525.09
IUPAC Namemethyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C20H24BrF4N3O4/c1-19(2,22)8-13(17(30)27-14-9-28(10-15(14)29)18(31)32-3)26-16(20(23,24)25)11-4-6-12(21)7-5-11/h4-7,13-14,16,26H,8-10H2,1-3H3,(H,27,30)/t13-,14?,16-/m0/s1
InChIKeyIJMCMTMLMJGTLF-SFIRGFGWSA-N
XLogP3.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 10237771
N2-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-L-leucinamide
CID 10287617
(2S)-2-[[1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 44403033
(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458668
tert-butyl N-[[1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675578
tert-butyl N-[[(3S)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675594
tert-butyl N-[[(3R)-1-[(2S)-1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675612
2-(4-Bromo-2-fluorophenyl)-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]acetamide
CID 71990887
N2-[(1S)-1-(4-bromophenyl)-2,2,3,3,3-pentafluoropropyl]-N1-(cyanomethyl)-L-leucinamide
CID 10195230
tert-butyl N-[(3S)-1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 10524245
benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
CID 11227044
N2-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-fluoro-N1-[(2R,3S)-2-methyl-4-oxotetrahydrofuran-3-yl]-L-leucinamide
CID 11431642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate (CID 11341461) is methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate is COC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)C1.
What is the InChIKey of methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is IJMCMTMLMJGTLF-SFIRGFGWSA-N. The full InChI is InChI=1S/C20H24BrF4N3O4/c1-19(2,22)8-13(17(30)27-14-9-28(10-15(14)29)18(31)32-3)26-16(20(23,24)25)11-4-6-12(21)7-5-11/h4-7,13-14,16,26H,8-10H2,1-3H3,(H,27,30)/t13-,14?,16-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?
methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 526.33 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11341461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).