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

C31H35N3O9 — CID 93473548

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

ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate (PubChem CID 93473548) has the molecular formula C31H35N3O9 and a molecular weight of 593.63 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate
• PubChem CID: 93473548
• Molecular Formula: C31H35N3O9
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.24
• IUPAC Name: ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H35N3O9/c1-4-41-31(38)20-9-12-22(13-10-20)34(27(35)19-33-29(36)25-8-6-16-43-25)28(30(37)32-18-23-7-5-15-42-23)21-11-14-24(39-2)26(17-21)40-3/h6,8-14,16-17,23,28H,4-5,7,15,18-19H2,1-3H3,(H,32,37)(H,33,36)/t23-,28-/m1/s1
• InChIKey: RHNWWYHFBCTZAP-QDPGVEIFSA-N
• XLogP: 3.27
• TPSA: 145.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate (CID 93473548) is ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is RHNWWYHFBCTZAP-QDPGVEIFSA-N. The full InChI is InChI=1S/C31H35N3O9/c1-4-41-31(38)20-9-12-22(13-10-20)34(27(35)19-33-29(36)25-8-6-16-43-25)28(30(37)32-18-23-7-5-15-42-23)21-11-14-24(39-2)26(17-21)40-3/h6,8-14,16-17,23,28H,4-5,7,15,18-19H2,1-3H3,(H,32,37)(H,33,36)/t23-,28-/m1/s1.

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

ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate has a molecular weight of 593.63 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 93473548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).