(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide

C29H38N6O2 — CID 155517455

IUPAC(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
SMILESCC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H38N6O2/c1-23(36)31-27(14-8-9-17-35-22-28(32-33-35)26-12-6-3-7-13-26)29(37)30-20-24-15-18-34(19-16-24)21-25-10-4-2-5-11-25/h2-7,10-13,22,24,27H,8-9,14-21H2,1H3,(H,30,37)(H,31,36)/t27-/m0/s1
InChIKeyXBJDTELTAIBIJL-MHZLTWQESA-N
MW502.66 g/mol
LogP3.65
Rot. Bonds12

About (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide

(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide (PubChem CID 155517455) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
PubChem CID155517455
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
SMILESCC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H38N6O2/c1-23(36)31-27(14-8-9-17-35-22-28(32-33-35)26-12-6-3-7-13-26)29(37)30-20-24-15-18-34(19-16-24)21-25-10-4-2-5-11-25/h2-7,10-13,22,24,27H,8-9,14-21H2,1H3,(H,30,37)(H,31,36)/t27-/m0/s1
InChIKeyXBJDTELTAIBIJL-MHZLTWQESA-N
XLogP3.65
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
The IUPAC name of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide (CID 155517455) is (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide is CC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
The InChIKey is XBJDTELTAIBIJL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H38N6O2/c1-23(36)31-27(14-8-9-17-35-22-28(32-33-35)26-12-6-3-7-13-26)29(37)30-20-24-15-18-34(19-16-24)21-25-10-4-2-5-11-25/h2-7,10-13,22,24,27H,8-9,14-21H2,1H3,(H,30,37)(H,31,36)/t27-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide?
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide has a molecular weight of 502.66 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide is sourced from PubChem (CID 155517455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).