methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate

C29H28FN5O5 — CID 98098753

About methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate

methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate (PubChem CID 98098753) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate
• PubChem CID: 98098753
• Molecular Formula: C29H28FN5O5
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.21
• IUPAC Name: methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28FN5O5/c1-39-29(38)20-10-8-19(9-11-20)27(28(37)31-17-23-5-4-16-40-23)35(22-14-12-21(30)13-15-22)26(36)18-34-25-7-3-2-6-24(25)32-33-34/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,31,37)/t23-,27+/m0/s1
• InChIKey: ILGIYQVVQNFEJQ-WNCULLNHSA-N
• XLogP: 3.43
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate (CID 98098753) is methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate is COC(=O)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1.

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

The InChIKey is ILGIYQVVQNFEJQ-WNCULLNHSA-N. The full InChI is InChI=1S/C29H28FN5O5/c1-39-29(38)20-10-8-19(9-11-20)27(28(37)31-17-23-5-4-16-40-23)35(22-14-12-21(30)13-15-22)26(36)18-34-25-7-3-2-6-24(25)32-33-34/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,31,37)/t23-,27+/m0/s1.

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

methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate has a molecular weight of 545.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate is sourced from PubChem (CID 98098753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).