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

C32H36N4O2+2 — CID 102572989

IUPAC3-[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
SMILESC[C@H](NC(=O)CC[n+]1ccc(-c2cc[n+](CCC(=O)N[C@H](C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H34N4O2/c1-25(27-9-5-3-6-10-27)33-31(37)17-23-35-19-13-29(14-20-35)30-15-21-36(22-16-30)24-18-32(38)34-26(2)28-11-7-4-8-12-28/h3-16,19-22,25-26H,17-18,23-24H2,1-2H3/p+2/t25-,26+
InChIKeyJGFBOSOSQSMDBD-WMPKNSHKSA-P
MW508.67 g/mol
LogP4.46
Rot. Bonds11

About 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

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 (PubChem CID 102572989) has the molecular formula C32H36N4O2+2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID102572989
Molecular FormulaC32H36N4O2+2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name3-[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
SMILESC[C@H](NC(=O)CC[n+]1ccc(-c2cc[n+](CCC(=O)N[C@H](C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H34N4O2/c1-25(27-9-5-3-6-10-27)33-31(37)17-23-35-19-13-29(14-20-35)30-15-21-36(22-16-30)24-18-32(38)34-26(2)28-11-7-4-8-12-28/h3-16,19-22,25-26H,17-18,23-24H2,1-2H3/p+2/t25-,26+
InChIKeyJGFBOSOSQSMDBD-WMPKNSHKSA-P
XLogP4.46
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate
CID 54240548
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
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-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
4-phenyl-N-[(1R)-1-phenylethyl]pent-4-enamide
CID 101165236
3-(diethylamino)-N-(1-phenylethyl)propanamide
CID 109020107
4-amino-N-[1-(4-phenylphenyl)ethyl]butanamide;hydrochloride
CID 119269129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)CC[n+]1ccc(-c2cc[n+](CCC(=O)N[C@H](C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JGFBOSOSQSMDBD-WMPKNSHKSA-P. The full InChI is InChI=1S/C32H34N4O2/c1-25(27-9-5-3-6-10-27)33-31(37)17-23-35-19-13-29(14-20-35)30-15-21-36(22-16-30)24-18-32(38)34-26(2)28-11-7-4-8-12-28/h3-16,19-22,25-26H,17-18,23-24H2,1-2H3/p+2/t25-,26+.
What are the key properties of 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?
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 has a molecular weight of 508.67 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102572989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).