(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C30H35N5O2 — CID 25455586

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 25455586) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• PubChem CID: 25455586
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• SMILES: CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H35N5O2/c1-5-23-12-16-25(17-13-23)35(28(36)20-34-27-9-7-6-8-26(27)32-33-34)29(24-14-10-22(4)11-15-24)30(37)31-19-18-21(2)3/h6-17,21,29H,5,18-20H2,1-4H3,(H,31,37)/t29-/m1/s1
• InChIKey: OVMUDPZXHUZLHS-GDLZYMKVSA-N
• XLogP: 5.24
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 25455586) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

What is the SMILES notation for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)cc2)cc1.

What is the InChIKey of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The InChIKey is OVMUDPZXHUZLHS-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-5-23-12-16-25(17-13-23)35(28(36)20-34-27-9-7-6-8-26(27)32-33-34)29(24-14-10-22(4)11-15-24)30(37)31-19-18-21(2)3/h6-17,21,29H,5,18-20H2,1-4H3,(H,31,37)/t29-/m1/s1.

What are the key properties of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 497.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 25455586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).