(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C30H35N5O5 — CID 98101111

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101111) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98101111
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC
• InChI: InChI=1S/C30H35N5O5/c1-7-30(2,3)31-29(37)27(20-13-12-18-25(39-5)28(20)40-6)35(23-16-10-11-17-24(23)38-4)26(36)19-34-22-15-9-8-14-21(22)32-33-34/h8-18,27H,7,19H2,1-6H3,(H,31,37)/t27-/m0/s1
• InChIKey: XOKDQSVLZFRHMN-MHZLTWQESA-N
• XLogP: 4.54
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101111) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1OC)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is XOKDQSVLZFRHMN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N5O5/c1-7-30(2,3)31-29(37)27(20-13-12-18-25(39-5)28(20)40-6)35(23-16-10-11-17-24(23)38-4)26(36)19-34-22-15-9-8-14-21(22)32-33-34/h8-18,27H,7,19H2,1-6H3,(H,31,37)/t27-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).