(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

C33H41N5O5 — CID 98101025

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98101025) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 98101025
• Molecular Formula: C33H41N5O5
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C33H41N5O5/c1-8-33(3,4)34-32(40)30(24-19-27(41-5)31(43-7)28(20-24)42-6)37(18-17-23-14-10-9-13-22(23)2)29(39)21-38-26-16-12-11-15-25(26)35-36-38/h9-16,19-20,30H,8,17-18,21H2,1-7H3,(H,34,40)/t30-/m0/s1
• InChIKey: CZMOFARYHNCYRG-PMERELPUSA-N
• XLogP: 4.88
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 98101025) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide is CCC(C)(C)NC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is CZMOFARYHNCYRG-PMERELPUSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-8-33(3,4)34-32(40)30(24-19-27(41-5)31(43-7)28(20-24)42-6)37(18-17-23-14-10-9-13-22(23)2)29(39)21-38-26-16-12-11-15-25(26)35-36-38/h9-16,19-20,30H,8,17-18,21H2,1-7H3,(H,34,40)/t30-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 587.72 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98101025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).