(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid

C25H27F4N7O4 — CID 49797014

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=NN=N3)[C@@H](C(=O)N4CC[C@@H](C4)F)N.C(=O)(C(F)(F)F)O
InChIInChI=1S/C23H26FN7O2.C2HF3O2/c1-29(2)22(32)20(21(25)23(33)30-11-10-18(24)13-30)16-8-6-15(7-9-16)17-4-3-5-19(12-17)31-14-26-27-28-31;3-2(4,5)1(6)7/h3-9,12,14,18,20-21H,10-11,13,25H2,1-2H3;(H,6,7)/t18-,20-,21-;/m0./s1
InChIKeySIQYLVZSQPVCJP-PSLBYKFTSA-N
MW565.50 g/mol
LogP—
Rot. Bonds6

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 49797014) has the molecular formula C25H27F4N7O4 and a molecular weight of 565.50 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID49797014
Molecular FormulaC25H27F4N7O4
Molecular Weight565.50 g/mol
Exact Mass565.21
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=NN=N3)[C@@H](C(=O)N4CC[C@@H](C4)F)N.C(=O)(C(F)(F)F)O
InChIInChI=1S/C23H26FN7O2.C2HF3O2/c1-29(2)22(32)20(21(25)23(33)30-11-10-18(24)13-30)16-8-6-15(7-9-16)17-4-3-5-19(12-17)31-14-26-27-28-31;3-2(4,5)1(6)7/h3-9,12,14,18,20-21H,10-11,13,25H2,1-2H3;(H,6,7)/t18-,20-,21-;/m0./s1
InChIKeySIQYLVZSQPVCJP-PSLBYKFTSA-N
XLogP—
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity771

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid (CID 49797014) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H](C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=NN=N3)[C@@H](C(=O)N4CC[C@@H](C4)F)N.C(=O)(C(F)(F)F)O.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SIQYLVZSQPVCJP-PSLBYKFTSA-N. The full InChI is InChI=1S/C23H26FN7O2.C2HF3O2/c1-29(2)22(32)20(21(25)23(33)30-11-10-18(24)13-30)16-8-6-15(7-9-16)17-4-3-5-19(12-17)31-14-26-27-28-31;3-2(4,5)1(6)7/h3-9,12,14,18,20-21H,10-11,13,25H2,1-2H3;(H,6,7)/t18-,20-,21-;/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-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.50 g/mol, XLogP of not available, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 49797014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).