(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide

C32H30N6O3 — CID 1463565

About (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide (PubChem CID 1463565) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide
• PubChem CID: 1463565
• Molecular Formula: C32H30N6O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.24
• IUPAC Name: (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide
• SMILES: CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1
• InChI: InChI=1S/C32H30N6O3/c1-22-10-6-7-13-27(22)31(32(41)33-20-24-11-4-3-5-12-24)38(26-18-16-25(17-19-26)34-23(2)39)30(40)21-37-29-15-9-8-14-28(29)35-36-37/h3-19,31H,20-21H2,1-2H3,(H,33,41)(H,34,39)/t31-/m1/s1
• InChIKey: GMZXGZZXJIZRPO-WJOKGBTCSA-N
• XLogP: 4.79
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide?

The IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide (CID 1463565) is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide.

What is the SMILES notation for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide?

The canonical SMILES for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccccc2)c2ccccc2C)cc1.

What is the InChIKey of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide?

The InChIKey is GMZXGZZXJIZRPO-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-22-10-6-7-13-27(22)31(32(41)33-20-24-11-4-3-5-12-24)38(26-18-16-25(17-19-26)34-23(2)39)30(40)21-37-29-15-9-8-14-28(29)35-36-37/h3-19,31H,20-21H2,1-2H3,(H,33,41)(H,34,39)/t31-/m1/s1.

What are the key properties of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide?

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide has a molecular weight of 546.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 1463565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).