(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide

C34H36N6O2 — CID 2722180

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 2722180) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 2722180
• Molecular Formula: C34H36N6O2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.29
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc([C@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C34H36N6O2/c1-24(2)26-14-16-27(17-15-26)33(34(42)35-28-18-20-29(21-19-28)38(3)4)39(22-25-10-6-5-7-11-25)32(41)23-40-31-13-9-8-12-30(31)36-37-40/h5-21,24,33H,22-23H2,1-4H3,(H,35,42)/t33-/m1/s1
• InChIKey: CLYIALCAFFQEKI-MGBGTMOVSA-N
• XLogP: 6.03
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide (CID 2722180) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc([C@H](C(=O)Nc2ccc(N(C)C)cc2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is CLYIALCAFFQEKI-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-24(2)26-14-16-27(17-15-26)33(34(42)35-28-18-20-29(21-19-28)38(3)4)39(22-25-10-6-5-7-11-25)32(41)23-40-31-13-9-8-12-30(31)36-37-40/h5-21,24,33H,22-23H2,1-4H3,(H,35,42)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 560.70 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2722180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).