ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate

C32H33N7O5 — CID 98098908

About ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate

ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate (PubChem CID 98098908) has the molecular formula C32H33N7O5 and a molecular weight of 595.66 g/mol. Its IUPAC name is ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
• PubChem CID: 98098908
• Molecular Formula: C32H33N7O5
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.25
• IUPAC Name: ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)c1
• InChI: InChI=1S/C32H33N7O5/c1-3-43-32(42)21-10-8-11-22(18-21)39(28(40)20-38-27-16-7-5-14-25(27)35-36-38)29(31(41)33-19-23-12-9-17-44-23)30-34-24-13-4-6-15-26(24)37(30)2/h4-8,10-11,13-16,18,23,29H,3,9,12,17,19-20H2,1-2H3,(H,33,41)/t23-,29-/m0/s1
• InChIKey: DUWRPEWATVTVPU-IADCTJSHSA-N
• XLogP: 3.56
• TPSA: 133.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate (CID 98098908) is ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate is CCOC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3n2C)c1.

What is the InChIKey of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

The InChIKey is DUWRPEWATVTVPU-IADCTJSHSA-N. The full InChI is InChI=1S/C32H33N7O5/c1-3-43-32(42)21-10-8-11-22(18-21)39(28(40)20-38-27-16-7-5-14-25(27)35-36-38)29(31(41)33-19-23-12-9-17-44-23)30-34-24-13-4-6-15-26(24)37(30)2/h4-8,10-11,13-16,18,23,29H,3,9,12,17,19-20H2,1-2H3,(H,33,41)/t23-,29-/m0/s1.

What are the key properties of ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate has a molecular weight of 595.66 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate is sourced from PubChem (CID 98098908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).