(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C31H37N5O4 — CID 98101191

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101191) 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]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98101191
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C
• InChI: InChI=1S/C31H37N5O4/c1-8-31(4,5)32-30(38)29(22-16-17-26(39-6)27(18-22)40-7)36(24-15-11-12-20(2)21(24)3)28(37)19-35-25-14-10-9-13-23(25)33-34-35/h9-18,29H,8,19H2,1-7H3,(H,32,38)/t29-/m1/s1
• InChIKey: BIDLRQIUQMBSIJ-GDLZYMKVSA-N
• XLogP: 5.14
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.14
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]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101191) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

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

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.14, 10 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]-2,3-dimethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).