(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide

C31H35N5O4 — CID 98098729

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 98098729) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 98098729
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C31H35N5O4/c1-21(2)22-13-15-23(16-14-22)30(31(38)32-19-26-10-7-17-40-26)36(24-8-6-9-25(18-24)39-3)29(37)20-35-28-12-5-4-11-27(28)33-34-35/h4-6,8-9,11-16,18,21,26,30H,7,10,17,19-20H2,1-3H3,(H,32,38)/t26-,30-/m0/s1
• InChIKey: KDKGHKFHRUOZAR-YZNIXAGQSA-N
• XLogP: 4.63
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide (CID 98098729) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C(C)C)cc2)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is KDKGHKFHRUOZAR-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-21(2)22-13-15-23(16-14-22)30(31(38)32-19-26-10-7-17-40-26)36(24-8-6-9-25(18-24)39-3)29(37)20-35-28-12-5-4-11-27(28)33-34-35/h4-6,8-9,11-16,18,21,26,30H,7,10,17,19-20H2,1-3H3,(H,32,38)/t26-,30-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 98098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).