cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C28H33F3N2O6 — CID 89498452

IUPACcis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)O)C[C@]1(Cc1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N2O4.C2HF3O2/c1-18(22(32-2)21-14-9-15-27-21)23(29)28-26(24(30)31)17-25(26,20-12-7-4-8-13-20)16-19-10-5-3-6-11-19;3-2(4,5)1(6)7/h3-8,10-13,18,21-22,27H,9,14-17H2,1-2H3,(H,28,29)(H,30,31);(H,6,7)/t18-,21+,22-,25-,26-;/m1./s1
InChIKeyJRSXWMGAHSUMON-KPQYPGFBSA-N
MW550.57 g/mol
LogP3.55
Rot. Bonds9

About cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid

cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 89498452) has the molecular formula C28H33F3N2O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID89498452
Molecular FormulaC28H33F3N2O6
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Namecis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)O)C[C@]1(Cc1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N2O4.C2HF3O2/c1-18(22(32-2)21-14-9-15-27-21)23(29)28-26(24(30)31)17-25(26,20-12-7-4-8-13-20)16-19-10-5-3-6-11-19;3-2(4,5)1(6)7/h3-8,10-13,18,21-22,27H,9,14-17H2,1-2H3,(H,28,29)(H,30,31);(H,6,7)/t18-,21+,22-,25-,26-;/m1./s1
InChIKeyJRSXWMGAHSUMON-KPQYPGFBSA-N
XLogP3.55
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 89498452) is cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@@]1(C(=O)O)C[C@]1(Cc1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRSXWMGAHSUMON-KPQYPGFBSA-N. The full InChI is InChI=1S/C26H32N2O4.C2HF3O2/c1-18(22(32-2)21-14-9-15-27-21)23(29)28-26(24(30)31)17-25(26,20-12-7-4-8-13-20)16-19-10-5-3-6-11-19;3-2(4,5)1(6)7/h3-8,10-13,18,21-22,27H,9,14-17H2,1-2H3,(H,28,29)(H,30,31);(H,6,7)/t18-,21+,22-,25-,26-;/m1./s1.
What are the key properties of cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 550.57 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-benzyl-1-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89498452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).