2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide

C43H46N6O2+4 — CID 15850276

IUPAC2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](CC(=O)N[C@@H](C)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C43H44N6O2/c1-34(36-10-5-3-6-11-36)44-42(50)32-48-28-18-40(19-29-48)38-14-24-46(25-15-38)22-9-23-47-26-16-39(17-27-47)41-20-30-49(31-21-41)33-43(51)45-35(2)37-12-7-4-8-13-37/h3-8,10-21,24-31,34-35H,9,22-23,32-33H2,1-2H3/q+2/p+2/t34-,35-/m0/s1
InChIKeyWEVQAALANZHBLL-PXLJZGITSA-P
MW678.88 g/mol
LogP5.02
Rot. Bonds14

About 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 15850276) has the molecular formula C43H46N6O2+4 and a molecular weight of 678.88 g/mol. Its IUPAC name is 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID15850276
Molecular FormulaC43H46N6O2+4
Molecular Weight678.88 g/mol
Exact Mass678.37
IUPAC Name2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](CC(=O)N[C@@H](C)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C43H44N6O2/c1-34(36-10-5-3-6-11-36)44-42(50)32-48-28-18-40(19-29-48)38-14-24-46(25-15-38)22-9-23-47-26-16-39(17-27-47)41-20-30-49(31-21-41)33-43(51)45-35(2)37-12-7-4-8-13-37/h3-8,10-21,24-31,34-35H,9,22-23,32-33H2,1-2H3/q+2/p+2/t34-,35-/m0/s1
InChIKeyWEVQAALANZHBLL-PXLJZGITSA-P
XLogP5.02
TPSA73.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

3-[4-[1-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 102572989
2-(2-methylpyridin-1-ium-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8826970
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 15850276) is 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](CC(=O)N[C@@H](C)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is WEVQAALANZHBLL-PXLJZGITSA-P. The full InChI is InChI=1S/C43H44N6O2/c1-34(36-10-5-3-6-11-36)44-42(50)32-48-28-18-40(19-29-48)38-14-24-46(25-15-38)22-9-23-47-26-16-39(17-27-47)41-20-30-49(31-21-41)33-43(51)45-35(2)37-12-7-4-8-13-37/h3-8,10-21,24-31,34-35H,9,22-23,32-33H2,1-2H3/q+2/p+2/t34-,35-/m0/s1.
What are the key properties of 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 678.88 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-[4-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 15850276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).