(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide

C29H32N6O3 — CID 25313343

About (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 25313343) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
• PubChem CID: 25313343
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
• SMILES: CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)cc1
• InChI: InChI=1S/C29H32N6O3/c1-20(2)21-9-11-23(12-10-21)35(27(36)19-34-26-8-4-3-7-25(26)32-33-34)28(22-13-15-30-16-14-22)29(37)31-18-24-6-5-17-38-24/h3-4,7-16,20,24,28H,5-6,17-19H2,1-2H3,(H,31,37)/t24-,28+/m0/s1
• InChIKey: LMLISUOWAMNAQK-RBJSKKJNSA-N
• XLogP: 4.02
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.02
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-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide?

The IUPAC name of (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide (CID 25313343) is (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide.

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

The canonical SMILES for (2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide is CC(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)cc1.

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

The InChIKey is LMLISUOWAMNAQK-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20(2)21-9-11-23(12-10-21)35(27(36)19-34-26-8-4-3-7-25(26)32-33-34)28(22-13-15-30-16-14-22)29(37)31-18-24-6-5-17-38-24/h3-4,7-16,20,24,28H,5-6,17-19H2,1-2H3,(H,31,37)/t24-,28+/m0/s1.

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

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 512.61 g/mol, XLogP of 4.02, 9 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-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 25313343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).