methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate

C31H33N5O7 — CID 98098285

About methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate (PubChem CID 98098285) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
• PubChem CID: 98098285
• Molecular Formula: C31H33N5O7
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.24
• IUPAC Name: methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
• SMILES: COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H33N5O7/c1-40-26-15-12-21(17-27(26)41-2)29(30(38)32-18-23-7-6-16-43-23)36(22-13-10-20(11-14-22)31(39)42-3)28(37)19-35-25-9-5-4-8-24(25)33-34-35/h4-5,8-15,17,23,29H,6-7,16,18-19H2,1-3H3,(H,32,38)/t23-,29+/m1/s1
• InChIKey: WNYMPBKHHIQXGF-BTYSJIOQSA-N
• XLogP: 3.30
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate (CID 98098285) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

The InChIKey is WNYMPBKHHIQXGF-BTYSJIOQSA-N. The full InChI is InChI=1S/C31H33N5O7/c1-40-26-15-12-21(17-27(26)41-2)29(30(38)32-18-23-7-6-16-43-23)36(22-13-10-20(11-14-22)31(39)42-3)28(37)19-35-25-9-5-4-8-24(25)33-34-35/h4-5,8-15,17,23,29H,6-7,16,18-19H2,1-3H3,(H,32,38)/t23-,29+/m1/s1.

What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate?

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate has a molecular weight of 587.63 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate is sourced from PubChem (CID 98098285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).