2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C21H32F3N3O6 — CID 175400954

IUPAC2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O4.C2HF3O2/c1-13(2)16(18(25)26)21(7)17(24)14-9-11-22(12-14)15(23)8-10-19(3,4)20(5)6;3-2(4,5)1(6)7/h13-14,16H,9,11-12H2,1-7H3,(H,25,26);(H,6,7)/t14-,16?;/m0./s1
InChIKeyALJINHUPFNWYFX-HBYWCBEISA-N
MW479.50 g/mol
LogP1.38
Rot. Bonds5

About 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175400954) has the molecular formula C21H32F3N3O6 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175400954
Molecular FormulaC21H32F3N3O6
Molecular Weight479.50 g/mol
Exact Mass479.22
IUPAC Name2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O4.C2HF3O2/c1-13(2)16(18(25)26)21(7)17(24)14-9-11-22(12-14)15(23)8-10-19(3,4)20(5)6;3-2(4,5)1(6)7/h13-14,16H,9,11-12H2,1-7H3,(H,25,26);(H,6,7)/t14-,16?;/m0./s1
InChIKeyALJINHUPFNWYFX-HBYWCBEISA-N
XLogP1.38
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 175451620
(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 175451619
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
CID 167483949
(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
CID 170062815
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 156678981
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
N-(difluoromethyl)-N,1-dimethylpyrrolidine-3-carboxamide
CID 171516608
4-[4-(dimethylamino)-4-methylpent-2-ynoyl]piperazine-1-carbaldehyde
CID 166144041
1-[methyl(3-methylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43570510
(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
CID 175380989
2-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-methylamino]propanoic acid
CID 62627270

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 175400954) is 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)C(C(=O)O)N(C)C(=O)[C@H]1CCN(C(=O)C#CC(C)(C)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ALJINHUPFNWYFX-HBYWCBEISA-N. The full InChI is InChI=1S/C19H31N3O4.C2HF3O2/c1-13(2)16(18(25)26)21(7)17(24)14-9-11-22(12-14)15(23)8-10-19(3,4)20(5)6;3-2(4,5)1(6)7/h13-14,16H,9,11-12H2,1-7H3,(H,25,26);(H,6,7)/t14-,16?;/m0./s1.
What are the key properties of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175400954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).