(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide

C29H33N5O5 — CID 25457435

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide (PubChem CID 25457435) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
• PubChem CID: 25457435
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H33N5O5/c1-29(2,3)30-28(36)27(19-10-9-11-21(16-19)37-4)34(20-14-15-24(38-5)25(17-20)39-6)26(35)18-33-23-13-8-7-12-22(23)31-32-33/h7-17,27H,18H2,1-6H3,(H,30,36)/t27-/m0/s1
• InChIKey: TXPSNYCKBFGQLE-MHZLTWQESA-N
• XLogP: 4.15
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.15
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]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide (CID 25457435) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide is COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

The InChIKey is TXPSNYCKBFGQLE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N5O5/c1-29(2,3)30-28(36)27(19-10-9-11-21(16-19)37-4)34(20-14-15-24(38-5)25(17-20)39-6)26(35)18-33-23-13-8-7-12-22(23)31-32-33/h7-17,27H,18H2,1-6H3,(H,30,36)/t27-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 531.61 g/mol, XLogP of 4.15, 9 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]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 25457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).