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

C30H33N3O8S — CID 98108720

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

methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (PubChem CID 98108720) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 g/mol. Its IUPAC name is methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
• PubChem CID: 98108720
• Molecular Formula: C30H33N3O8S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.20
• IUPAC Name: methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C30H33N3O8S/c1-38-23-13-10-20(16-24(23)39-2)27(29(36)31-17-22-6-4-14-41-22)33(21-11-8-19(9-12-21)30(37)40-3)26(34)18-32-28(35)25-7-5-15-42-25/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,31,36)(H,32,35)/t22-,27+/m1/s1
• InChIKey: FNMIZUSKQMFBOH-AMGIVPHBSA-N
• XLogP: 3.35
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (CID 98108720) is methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is FNMIZUSKQMFBOH-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H33N3O8S/c1-38-23-13-10-20(16-24(23)39-2)27(29(36)31-17-22-6-4-14-41-22)33(21-11-8-19(9-12-21)30(37)40-3)26(34)18-32-28(35)25-7-5-15-42-25/h5,7-13,15-16,22,27H,4,6,14,17-18H2,1-3H3,(H,31,36)(H,32,35)/t22-,27+/m1/s1.

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

methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate has a molecular weight of 595.67 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 98108720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).