(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide

C30H27ClN6O4 — CID 1494909

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 1494909) has the molecular formula C30H27ClN6O4 and a molecular weight of 571.04 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
• PubChem CID: 1494909
• Molecular Formula: C30H27ClN6O4
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.18
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H27ClN6O4/c1-40-23-13-14-25(27(16-23)41-2)33-30(39)29(21-9-11-22(31)12-10-21)36(18-20-6-5-15-32-17-20)28(38)19-37-26-8-4-3-7-24(26)34-35-37/h3-17,29H,18-19H2,1-2H3,(H,33,39)/t29-/m0/s1
• InChIKey: GPONPVSOVOPBND-LJAQVGFWSA-N
• XLogP: 4.91
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	4.91
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]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide (CID 1494909) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)c(OC)c1.

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

The InChIKey is GPONPVSOVOPBND-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27ClN6O4/c1-40-23-13-14-25(27(16-23)41-2)33-30(39)29(21-9-11-22(31)12-10-21)36(18-20-6-5-15-32-17-20)28(38)19-37-26-8-4-3-7-24(26)34-35-37/h3-17,29H,18-19H2,1-2H3,(H,33,39)/t29-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 571.04 g/mol, XLogP of 4.91, 10 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]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1494909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).