(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide

C31H35N5O4 — CID 98102518

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 98102518) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 98102518
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1
• InChI: InChI=1S/C31H35N5O4/c1-39-24-17-18-28(40-2)25(19-24)30(31(38)32-23-13-7-4-8-14-23)35(20-22-11-5-3-6-12-22)29(37)21-36-27-16-10-9-15-26(27)33-34-36/h3,5-6,9-12,15-19,23,30H,4,7-8,13-14,20-21H2,1-2H3,(H,32,38)/t30-/m0/s1
• InChIKey: BAASIIVPQLWOEA-PMERELPUSA-N
• XLogP: 4.67
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.67
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]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide (CID 98102518) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is BAASIIVPQLWOEA-PMERELPUSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-39-24-17-18-28(40-2)25(19-24)30(31(38)32-23-13-7-4-8-14-23)35(20-22-11-5-3-6-12-22)29(37)21-36-27-16-10-9-15-26(27)33-34-36/h3,5-6,9-12,15-19,23,30H,4,7-8,13-14,20-21H2,1-2H3,(H,32,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.67, 10 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]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).