(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C31H33N7O3 — CID 98098542

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098542) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098542
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1
• InChI: InChI=1S/C31H33N7O3/c1-21-13-15-22(16-14-21)19-37(28(39)20-38-27-12-6-4-10-25(27)34-35-38)29(31(40)32-18-23-8-7-17-41-23)30-33-24-9-3-5-11-26(24)36(30)2/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,32,40)/t23-,29+/m0/s1
• InChIKey: LVBJYIKVTYPZPT-MUAVYFROSA-N
• XLogP: 3.69
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98098542) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is LVBJYIKVTYPZPT-MUAVYFROSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-21-13-15-22(16-14-21)19-37(28(39)20-38-27-12-6-4-10-25(27)34-35-38)29(31(40)32-18-23-8-7-17-41-23)30-33-24-9-3-5-11-26(24)36(30)2/h3-6,9-16,23,29H,7-8,17-20H2,1-2H3,(H,32,40)/t23-,29+/m0/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 551.65 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).