(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide

C31H29N5O3 — CID 1463625

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide (PubChem CID 1463625) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 1463625
• Molecular Formula: C31H29N5O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.23
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c1
• InChI: InChI=1S/C31H29N5O3/c1-22-11-6-8-17-27(22)36(29(37)21-35-28-18-9-7-16-26(28)33-34-35)30(24-14-10-15-25(19-24)39-2)31(38)32-20-23-12-4-3-5-13-23/h3-19,30H,20-21H2,1-2H3,(H,32,38)/t30-/m1/s1
• InChIKey: ASYCKGUTRGTWCI-SSEXGKCCSA-N
• XLogP: 4.84
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide (CID 1463625) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@H](C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is ASYCKGUTRGTWCI-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-22-11-6-8-17-27(22)36(29(37)21-35-28-18-9-7-16-26(28)33-34-35)30(24-14-10-15-25(19-24)39-2)31(38)32-20-23-12-4-3-5-13-23/h3-19,30H,20-21H2,1-2H3,(H,32,38)/t30-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 519.61 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1463625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).