(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide

C30H34N6O3 — CID 25313450

About (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide (PubChem CID 25313450) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide
• PubChem CID: 25313450
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide
• SMILES: CC[C@H](C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccnc2)cc1
• InChI: InChI=1S/C30H34N6O3/c1-3-21(2)22-12-14-24(15-13-22)36(28(37)20-35-27-11-5-4-10-26(27)33-34-35)29(23-8-6-16-31-18-23)30(38)32-19-25-9-7-17-39-25/h4-6,8,10-16,18,21,25,29H,3,7,9,17,19-20H2,1-2H3,(H,32,38)/t21-,25-,29+/m0/s1
• InChIKey: IKDYCRHCQYGZFW-KNRJGFMHSA-N
• XLogP: 4.41
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide?

The IUPAC name of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide (CID 25313450) is (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide.

What is the SMILES notation for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide?

The canonical SMILES for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide is CC[C@H](C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccnc2)cc1.

What is the InChIKey of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide?

The InChIKey is IKDYCRHCQYGZFW-KNRJGFMHSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-3-21(2)22-12-14-24(15-13-22)36(28(37)20-35-27-11-5-4-10-26(27)33-34-35)29(23-8-6-16-31-18-23)30(38)32-19-25-9-7-17-39-25/h4-6,8,10-16,18,21,25,29H,3,7,9,17,19-20H2,1-2H3,(H,32,38)/t21-,25-,29+/m0/s1.

What are the key properties of (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide?

(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide has a molecular weight of 526.64 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 25313450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).