(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide

C28H46N4O2 — CID 44586636

IUPAC(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(c2ccc(NC(C)=O)cc2)N1
InChIInChI=1S/C28H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28(34)26-22-30-27(32-26)24-17-19-25(20-18-24)31-23(2)33/h17-20,26H,3-16,21-22H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)/t26-/m0/s1
InChIKeyRZEMTQPULHSMGK-SANMLTNESA-N
MW470.70 g/mol
LogP5.96
Rot. Bonds18

About (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide

(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide (PubChem CID 44586636) has the molecular formula C28H46N4O2 and a molecular weight of 470.70 g/mol. Its IUPAC name is (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide
PubChem CID44586636
Molecular FormulaC28H46N4O2
Molecular Weight470.70 g/mol
Exact Mass470.36
IUPAC Name(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(c2ccc(NC(C)=O)cc2)N1
InChIInChI=1S/C28H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28(34)26-22-30-27(32-26)24-17-19-25(20-18-24)31-23(2)33/h17-20,26H,3-16,21-22H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)/t26-/m0/s1
InChIKeyRZEMTQPULHSMGK-SANMLTNESA-N
XLogP5.96
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide?
The IUPAC name of (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide (CID 44586636) is (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide.
What is the SMILES notation for (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide?
The canonical SMILES for (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(c2ccc(NC(C)=O)cc2)N1.
What is the InChIKey of (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide?
The InChIKey is RZEMTQPULHSMGK-SANMLTNESA-N. The full InChI is InChI=1S/C28H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28(34)26-22-30-27(32-26)24-17-19-25(20-18-24)31-23(2)33/h17-20,26H,3-16,21-22H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)/t26-/m0/s1.
What are the key properties of (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide?
(5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide has a molecular weight of 470.70 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-acetamidophenyl)-N-hexadecyl-4,5-dihydro-1H-imidazole-5-carboxamide is sourced from PubChem (CID 44586636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).