(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

C31H37N5O4 — CID 98103268

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 98103268) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 98103268
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1cccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)c1OC
• InChI: InChI=1S/C31H37N5O4/c1-21(2)17-18-32-31(38)29(24-9-8-12-27(39-4)30(24)40-5)35(19-23-15-13-22(3)14-16-23)28(37)20-36-26-11-7-6-10-25(26)33-34-36/h6-16,21,29H,17-20H2,1-5H3,(H,32,38)/t29-/m1/s1
• InChIKey: ILIJXZIGSRYJKC-GDLZYMKVSA-N
• XLogP: 4.69
• 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	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (CID 98103268) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is COc1cccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)c1OC.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is ILIJXZIGSRYJKC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-21(2)17-18-32-31(38)29(24-9-8-12-27(39-4)30(24)40-5)35(19-23-15-13-22(3)14-16-23)28(37)20-36-26-11-7-6-10-25(26)33-34-36/h6-16,21,29H,17-20H2,1-5H3,(H,32,38)/t29-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98103268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).