[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium

C26H37F3N5O2+3 — CID 59366825

IUPAC[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium
SMILES[NH3+]C[C@@H]1CCC[NH+]1CC[C@H]([NH3+])C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)19-8-4-9-20(16-19)32-25(36)23(12-11-18-6-2-1-3-7-18)33-24(35)22(31)13-15-34-14-5-10-21(34)17-30/h1-4,6-9,16,21-23H,5,10-15,17,30-31H2,(H,32,36)(H,33,35)/p+3/t21-,22-,23-/m0/s1
InChIKeyZETQIRJZXXTCTJ-VABKMULXSA-Q
MW508.61 g/mol
LogP0.05
Rot. Bonds11

About [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium

[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium (PubChem CID 59366825) has the molecular formula C26H37F3N5O2+3 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium
PubChem CID59366825
Molecular FormulaC26H37F3N5O2+3
Molecular Weight508.61 g/mol
Exact Mass508.29
IUPAC Name[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium
SMILES[NH3+]C[C@@H]1CCC[NH+]1CC[C@H]([NH3+])C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)19-8-4-9-20(16-19)32-25(36)23(12-11-18-6-2-1-3-7-18)33-24(35)22(31)13-15-34-14-5-10-21(34)17-30/h1-4,6-9,16,21-23H,5,10-15,17,30-31H2,(H,32,36)(H,33,35)/p+3/t21-,22-,23-/m0/s1
InChIKeyZETQIRJZXXTCTJ-VABKMULXSA-Q
XLogP0.05
TPSA117.92 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Analyze [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium with MolForge

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Related Compounds

[(3R)-1-[(3S)-3-azaniumyl-4-oxo-4-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butanoyl]pyrrolidin-3-yl]azanium dichloride
CID 87430938
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 69283054
(2S)-2-amino-4-[4-(aminomethyl)piperidin-1-yl]-4-oxo-N-[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]butanamide
CID 59366866
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822
tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate
CID 70890632
(2S)-2-(1-butylpiperidin-4-yl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 126711688
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
2-amino-4-cyclohexyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 59367067
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium?
The IUPAC name of [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium (CID 59366825) is [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium.
What is the SMILES notation for [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium?
The canonical SMILES for [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium is [NH3+]C[C@@H]1CCC[NH+]1CC[C@H]([NH3+])C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium?
The InChIKey is ZETQIRJZXXTCTJ-VABKMULXSA-Q. The full InChI is InChI=1S/C26H34F3N5O2/c27-26(28,29)19-8-4-9-20(16-19)32-25(36)23(12-11-18-6-2-1-3-7-18)33-24(35)22(31)13-15-34-14-5-10-21(34)17-30/h1-4,6-9,16,21-23H,5,10-15,17,30-31H2,(H,32,36)(H,33,35)/p+3/t21-,22-,23-/m0/s1.
What are the key properties of [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium?
[(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium has a molecular weight of 508.61 g/mol, XLogP of 0.05, 11 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(2S)-2-(azaniumylmethyl)pyrrolidin-1-ium-1-yl]-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]butan-2-yl]azanium is sourced from PubChem (CID 59366825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).