(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide

C30H33N5O5 — CID 98102604

About (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide

(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide (PubChem CID 98102604) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
• PubChem CID: 98102604
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
• SMILES: COc1cc(OC)cc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(C)=O)c2)c1
• InChI: InChI=1S/C30H33N5O5/c1-19(36)20-10-9-11-22(14-20)35(27(37)18-34-26-13-8-7-12-25(26)32-33-34)28(29(38)31-30(2,3)4)21-15-23(39-5)17-24(16-21)40-6/h7-17,28H,18H2,1-6H3,(H,31,38)/t28-/m1/s1
• InChIKey: GAFNQJVMBZNKDR-MUUNZHRXSA-N
• XLogP: 4.34
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide (CID 98102604) is (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide is COc1cc(OC)cc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(C)=O)c2)c1.

What is the InChIKey of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide?

The InChIKey is GAFNQJVMBZNKDR-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-19(36)20-10-9-11-22(14-20)35(27(37)18-34-26-13-8-7-12-25(26)32-33-34)28(29(38)31-30(2,3)4)21-15-23(39-5)17-24(16-21)40-6/h7-17,28H,18H2,1-6H3,(H,31,38)/t28-/m1/s1.

What are the key properties of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide?

(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).