(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate

C29H30F4N4O4 — CID 45266136

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30FN4O2.C2HF3O2/c1-30(2)26(33)24(25(29)27(34)32-16-13-22(28)18-32)20-11-9-19(10-12-20)21-7-6-8-23(17-21)31-14-4-3-5-15-31;3-2(4,5)1(6)7/h3-12,14-15,17,22,24-25H,13,16,18,29H2,1-2H3;(H,6,7)/q+1;/p-1/t22-,24-,25-;/m0./s1
InChIKeyYRBOCJKNOAUMRB-IUXZIFGMSA-M
MW574.58 g/mol
LogP2.00
Rot. Bonds6

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate (PubChem CID 45266136) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate
PubChem CID45266136
Molecular FormulaC29H30F4N4O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30FN4O2.C2HF3O2/c1-30(2)26(33)24(25(29)27(34)32-16-13-22(28)18-32)20-11-9-19(10-12-20)21-7-6-8-23(17-21)31-14-4-3-5-15-31;3-2(4,5)1(6)7/h3-12,14-15,17,22,24-25H,13,16,18,29H2,1-2H3;(H,6,7)/q+1;/p-1/t22-,24-,25-;/m0./s1
InChIKeyYRBOCJKNOAUMRB-IUXZIFGMSA-M
XLogP2.00
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate (CID 45266136) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate is CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-[n+]3ccccc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate?
The InChIKey is YRBOCJKNOAUMRB-IUXZIFGMSA-M. The full InChI is InChI=1S/C27H30FN4O2.C2HF3O2/c1-30(2)26(33)24(25(29)27(34)32-16-13-22(28)18-32)20-11-9-19(10-12-20)21-7-6-8-23(17-21)31-14-4-3-5-15-31;3-2(4,5)1(6)7/h3-12,14-15,17,22,24-25H,13,16,18,29H2,1-2H3;(H,6,7)/q+1;/p-1/t22-,24-,25-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate has a molecular weight of 574.58 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-(3-pyridin-1-ium-1-ylphenyl)phenyl]butanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 45266136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).