(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide

C30H35N5O5 — CID 98091699

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98091699) 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]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 98091699
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H35N5O5/c1-19-12-14-21(15-13-19)35(26(36)18-34-23-11-9-8-10-22(23)32-33-34)27(29(37)31-30(2,3)4)20-16-24(38-5)28(40-7)25(17-20)39-6/h8-17,27H,18H2,1-7H3,(H,31,37)/t27-/m0/s1
• InChIKey: AAXDCFHRKIUILK-MHZLTWQESA-N
• XLogP: 4.45
• TPSA: 107.81 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	545.64
LogP ≤ 5	4.45
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]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide (CID 98091699) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide?

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

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.45, 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]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98091699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).