benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C33H38N2O7 — CID 58153794

About benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 58153794) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 58153794
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H38N2O7/c1-22(34-27(32(37)41-4)16-15-23-11-7-5-8-12-23)31(36)35-20-26-19-30(40-3)29(39-2)18-25(26)17-28(35)33(38)42-21-24-13-9-6-10-14-24/h5-14,18-19,22,27-28,34H,15-17,20-21H2,1-4H3/t22-,27?,28-/m0/s1
• InChIKey: XXRVLPHDKAXEQG-XFFXTOGMSA-N
• XLogP: 3.85
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 58153794) is benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is XXRVLPHDKAXEQG-XFFXTOGMSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-22(34-27(32(37)41-4)16-15-23-11-7-5-8-12-23)31(36)35-20-26-19-30(40-3)29(39-2)18-25(26)17-28(35)33(38)42-21-24-13-9-6-10-14-24/h5-14,18-19,22,27-28,34H,15-17,20-21H2,1-4H3/t22-,27?,28-/m0/s1.

What are the key properties of benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 574.67 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-6,7-dimethoxy-2-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 58153794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).