2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C32H38F3N5O6 — CID 20710830

IUPAC2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C32H38F3N5O6/c1-30(2,3)46-29(45)39-31(4,5)28(44)37-23(13-9-12-20-10-7-6-8-11-20)26(41)38-24-18-40(19-36-24)25(27(42)43)21-14-16-22(17-15-21)32(33,34)35/h6-8,10-11,14-19,23,25H,9,12-13H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43)
InChIKeyOOYLSYNPJHZCAD-UHFFFAOYSA-N
MW645.68 g/mol
LogP5.33
Rot. Bonds12

About 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 20710830) has the molecular formula C32H38F3N5O6 and a molecular weight of 645.68 g/mol. Its IUPAC name is 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID20710830
Molecular FormulaC32H38F3N5O6
Molecular Weight645.68 g/mol
Exact Mass645.28
IUPAC Name2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C32H38F3N5O6/c1-30(2,3)46-29(45)39-31(4,5)28(44)37-23(13-9-12-20-10-7-6-8-11-20)26(41)38-24-18-40(19-36-24)25(27(42)43)21-14-16-22(17-15-21)32(33,34)35/h6-8,10-11,14-19,23,25H,9,12-13H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43)
InChIKeyOOYLSYNPJHZCAD-UHFFFAOYSA-N
XLogP5.33
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 20710830) is 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OOYLSYNPJHZCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O6/c1-30(2,3)46-29(45)39-31(4,5)28(44)37-23(13-9-12-20-10-7-6-8-11-20)26(41)38-24-18-40(19-36-24)25(27(42)43)21-14-16-22(17-15-21)32(33,34)35/h6-8,10-11,14-19,23,25H,9,12-13H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43).
What are the key properties of 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 645.68 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-phenylpentanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 20710830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).