[(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

C25H32Cl2F3N5O3 — CID 87430938

IUPAC[(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
SMILES[Cl-].[Cl-].[NH3+][C@@H]1CCN(C(=O)C[C@H]([NH3+])C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H30F3N5O3.2ClH/c26-25(27,28)17-7-4-8-19(13-17)31-24(36)21(10-9-16-5-2-1-3-6-16)32-23(35)20(30)14-22(34)33-12-11-18(29)15-33;;/h1-8,13,18,20-21H,9-12,14-15,29-30H2,(H,31,36)(H,32,35);2*1H/t18-,20+,21+;;/m1../s1
InChIKeyRSIXDYDDRJHNPG-BQWIPOEVSA-N
MW578.46 g/mol
LogP-5.39
Rot. Bonds9

About [(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

[(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 (PubChem CID 87430938) has the molecular formula C25H32Cl2F3N5O3 and a molecular weight of 578.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87430938
Molecular FormulaC25H32Cl2F3N5O3
Molecular Weight578.46 g/mol
Exact Mass577.18
IUPAC Name[(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
SMILES[Cl-].[Cl-].[NH3+][C@@H]1CCN(C(=O)C[C@H]([NH3+])C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H30F3N5O3.2ClH/c26-25(27,28)17-7-4-8-19(13-17)31-24(36)21(10-9-16-5-2-1-3-6-16)32-23(35)20(30)14-22(34)33-12-11-18(29)15-33;;/h1-8,13,18,20-21H,9-12,14-15,29-30H2,(H,31,36)(H,32,35);2*1H/t18-,20+,21+;;/m1../s1
InChIKeyRSIXDYDDRJHNPG-BQWIPOEVSA-N
XLogP-5.39
TPSA133.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.46
LogP ≤ 5-5.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [Cl-].[Cl-].[NH3+][C@@H]1CCN(C(=O)C[C@H]([NH3+])C(=O)N[C@@H](CCc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(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?
The InChIKey is RSIXDYDDRJHNPG-BQWIPOEVSA-N. The full InChI is InChI=1S/C25H30F3N5O3.2ClH/c26-25(27,28)17-7-4-8-19(13-17)31-24(36)21(10-9-16-5-2-1-3-6-16)32-23(35)20(30)14-22(34)33-12-11-18(29)15-33;;/h1-8,13,18,20-21H,9-12,14-15,29-30H2,(H,31,36)(H,32,35);2*1H/t18-,20+,21+;;/m1../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 578.46 g/mol, XLogP of -5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87430938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).