(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C31H37N5O4 — CID 98101162

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101162) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98101162
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C31H37N5O4/c1-6-31(2,3)32-30(38)29(23-16-17-26(39-4)27(20-23)40-5)35(19-18-22-12-8-7-9-13-22)28(37)21-36-25-15-11-10-14-24(25)33-34-36/h7-17,20,29H,6,18-19,21H2,1-5H3,(H,32,38)/t29-/m0/s1
• InChIKey: WANWMKSCSRFTCO-LJAQVGFWSA-N
• XLogP: 4.57
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101162) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is WANWMKSCSRFTCO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-6-31(2,3)32-30(38)29(23-16-17-26(39-4)27(20-23)40-5)35(19-18-22-12-8-7-9-13-22)28(37)21-36-25-15-11-10-14-24(25)33-34-36/h7-17,20,29H,6,18-19,21H2,1-5H3,(H,32,38)/t29-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).