(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide

C35H32N6O5S — CID 99649947

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 99649947) has the molecular formula C35H32N6O5S and a molecular weight of 648.75 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
• PubChem CID: 99649947
• Molecular Formula: C35H32N6O5S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.22
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)Nc2ccc(OC)cc2OC)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C35H32N6O5S/c1-44-25-15-13-24(14-16-25)34(35(43)37-28-18-17-26(45-2)19-31(28)46-3)40(20-32-36-29(22-47-32)23-9-5-4-6-10-23)33(42)21-41-30-12-8-7-11-27(30)38-39-41/h4-19,22,34H,20-21H2,1-3H3,(H,37,43)/t34-/m1/s1
• InChIKey: IGTACTHKVHSIAA-UUWRZZSWSA-N
• XLogP: 5.99
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide (CID 99649947) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide is COc1ccc([C@H](C(=O)Nc2ccc(OC)cc2OC)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1.

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

The InChIKey is IGTACTHKVHSIAA-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H32N6O5S/c1-44-25-15-13-24(14-16-25)34(35(43)37-28-18-17-26(45-2)19-31(28)46-3)40(20-32-36-29(22-47-32)23-9-5-4-6-10-23)33(42)21-41-30-12-8-7-11-27(30)38-39-41/h4-19,22,34H,20-21H2,1-3H3,(H,37,43)/t34-/m1/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 648.75 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 99649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).