propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate

C22H25N3O3 — CID 39168946

IUPACpropan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)CCn1cnc2ccccc21)c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-16(2)28-22(27)14-19(17-8-4-3-5-9-17)24-21(26)12-13-25-15-23-18-10-6-7-11-20(18)25/h3-11,15-16,19H,12-14H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyZDCDMSAYSHOORN-LJQANCHMSA-N
MW379.46 g/mol
LogP3.63
Rot. Bonds8

About propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate

propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 39168946) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
PubChem CID39168946
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namepropan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C[C@@H](NC(=O)CCn1cnc2ccccc21)c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-16(2)28-22(27)14-19(17-8-4-3-5-9-17)24-21(26)12-13-25-15-23-18-10-6-7-11-20(18)25/h3-11,15-16,19H,12-14H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyZDCDMSAYSHOORN-LJQANCHMSA-N
XLogP3.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate (CID 39168946) is propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate is CC(C)OC(=O)C[C@@H](NC(=O)CCn1cnc2ccccc21)c1ccccc1.
What is the InChIKey of propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is ZDCDMSAYSHOORN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16(2)28-22(27)14-19(17-8-4-3-5-9-17)24-21(26)12-13-25-15-23-18-10-6-7-11-20(18)25/h3-11,15-16,19H,12-14H2,1-2H3,(H,24,26)/t19-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate?
propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 379.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 39168946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).