(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

C30H35N5O3 — CID 25457135

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 25457135) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 25457135
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2CC)cc1
• InChI: InChI=1S/C30H35N5O3/c1-6-21-12-8-10-14-25(21)35(27(36)20-34-26-15-11-9-13-24(26)32-33-34)28(29(37)31-30(3,4)5)22-16-18-23(19-17-22)38-7-2/h8-19,28H,6-7,20H2,1-5H3,(H,31,37)/t28-/m1/s1
• InChIKey: DOGCJWGJVDUMIB-MUUNZHRXSA-N
• XLogP: 5.08
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (CID 25457135) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2CC)cc1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is DOGCJWGJVDUMIB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-6-21-12-8-10-14-25(21)35(27(36)20-34-26-15-11-9-13-24(26)32-33-34)28(29(37)31-30(3,4)5)22-16-18-23(19-17-22)38-7-2/h8-19,28H,6-7,20H2,1-5H3,(H,31,37)/t28-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 513.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 25457135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).