3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid

C26H25N5O3 — CID 11612220

IUPAC3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid
SMILESNc1ccc(CC(C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1
InChIInChI=1S/C26H25N5O3/c27-23-12-11-18(14-28-23)13-21(26(33)34)22-15-31(17-29-22)16-24(32)30-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17,21,25H,13,16H2,(H2,27,28)(H,30,32)(H,33,34)
InChIKeyURJJJWWMUNFNGO-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.18
Rot. Bonds9

About 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid

3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid (PubChem CID 11612220) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid
PubChem CID11612220
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid
SMILESNc1ccc(CC(C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1
InChIInChI=1S/C26H25N5O3/c27-23-12-11-18(14-28-23)13-21(26(33)34)22-15-31(17-29-22)16-24(32)30-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17,21,25H,13,16H2,(H2,27,28)(H,30,32)(H,33,34)
InChIKeyURJJJWWMUNFNGO-UHFFFAOYSA-N
XLogP3.18
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid (CID 11612220) is 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid is Nc1ccc(CC(C(=O)O)c2cn(CC(=O)NC(c3ccccc3)c3ccccc3)cn2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid?
The InChIKey is URJJJWWMUNFNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-23-12-11-18(14-28-23)13-21(26(33)34)22-15-31(17-29-22)16-24(32)30-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,14-15,17,21,25H,13,16H2,(H2,27,28)(H,30,32)(H,33,34).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid?
3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid has a molecular weight of 455.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 11612220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).