methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

C25H37F3N6O7 — CID 67632667

IUPACmethyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CCN(C[C@@H]2CCCN2C(=O)Cc2cnc[nH]2)C1C(=O)NC(CNC(C)=O)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H36N6O5.C2HF3O2/c1-4-16-7-9-28(21(16)22(32)27-19(23(33)34-3)12-25-15(2)30)13-18-6-5-8-29(18)20(31)10-17-11-24-14-26-17;3-2(4,5)1(6)7/h11,14,16,18-19,21H,4-10,12-13H2,1-3H3,(H,24,26)(H,25,30)(H,27,32);(H,6,7)/t16-,18-,19?,21?;/m0./s1
InChIKeyBYCYNWJYAAEJDM-KEBQMZAESA-N
MW590.60 g/mol
LogP0.47
Rot. Bonds10

About methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 67632667) has the molecular formula C25H37F3N6O7 and a molecular weight of 590.60 g/mol. Its IUPAC name is methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID67632667
Molecular FormulaC25H37F3N6O7
Molecular Weight590.60 g/mol
Exact Mass590.27
IUPAC Namemethyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1CCN(C[C@@H]2CCCN2C(=O)Cc2cnc[nH]2)C1C(=O)NC(CNC(C)=O)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H36N6O5.C2HF3O2/c1-4-16-7-9-28(21(16)22(32)27-19(23(33)34-3)12-25-15(2)30)13-18-6-5-8-29(18)20(31)10-17-11-24-14-26-17;3-2(4,5)1(6)7/h11,14,16,18-19,21H,4-10,12-13H2,1-3H3,(H,24,26)(H,25,30)(H,27,32);(H,6,7)/t16-,18-,19?,21?;/m0./s1
InChIKeyBYCYNWJYAAEJDM-KEBQMZAESA-N
XLogP0.47
TPSA174.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 67632667) is methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is CC[C@H]1CCN(C[C@@H]2CCCN2C(=O)Cc2cnc[nH]2)C1C(=O)NC(CNC(C)=O)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is BYCYNWJYAAEJDM-KEBQMZAESA-N. The full InChI is InChI=1S/C23H36N6O5.C2HF3O2/c1-4-16-7-9-28(21(16)22(32)27-19(23(33)34-3)12-25-15(2)30)13-18-6-5-8-29(18)20(31)10-17-11-24-14-26-17;3-2(4,5)1(6)7/h11,14,16,18-19,21H,4-10,12-13H2,1-3H3,(H,24,26)(H,25,30)(H,27,32);(H,6,7)/t16-,18-,19?,21?;/m0./s1.
What are the key properties of methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 590.60 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67632667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).