(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide

C31H37N5O4 — CID 98102588

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 98102588) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 98102588
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cc(C)cc2C)c1
• InChI: InChI=1S/C31H37N5O4/c1-19-15-20(2)28(21(3)16-19)36(27(37)18-35-25-12-10-9-11-24(25)33-34-35)29(30(38)32-31(4,5)6)23-17-22(39-7)13-14-26(23)40-8/h9-17,29H,18H2,1-8H3,(H,32,38)/t29-/m1/s1
• InChIKey: JVUDUKZDHAQJTQ-GDLZYMKVSA-N
• XLogP: 5.06
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide (CID 98102588) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2c(C)cc(C)cc2C)c1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is JVUDUKZDHAQJTQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-19-15-20(2)28(21(3)16-19)36(27(37)18-35-25-12-10-9-11-24(25)33-34-35)29(30(38)32-31(4,5)6)23-17-22(39-7)13-14-26(23)40-8/h9-17,29H,18H2,1-8H3,(H,32,38)/t29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).