ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

C30H36N4O5S — CID 67692272

About ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 67692272) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
• PubChem CID: 67692272
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1CC(C)=CCN1C(=O)[C@H](Cc1cccc(C#N)c1)NS(=O)(=O)c1ccc(C)c2c1CN(C)CC2
• InChI: InChI=1S/C30H36N4O5S/c1-5-39-30(36)27-15-20(2)11-14-34(27)29(35)26(17-22-7-6-8-23(16-22)18-31)32-40(37,38)28-10-9-21(3)24-12-13-33(4)19-25(24)28/h6-11,16,26-27,32H,5,12-15,17,19H2,1-4H3/t26-,27+/m0/s1
• InChIKey: MLGZBRBDHCHUBY-RRPNLBNLSA-N
• XLogP: 2.85
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

The IUPAC name of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 67692272) is ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

What is the SMILES notation for ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

The canonical SMILES for ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@H]1CC(C)=CCN1C(=O)[C@H](Cc1cccc(C#N)c1)NS(=O)(=O)c1ccc(C)c2c1CN(C)CC2.

What is the InChIKey of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

The InChIKey is MLGZBRBDHCHUBY-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-5-39-30(36)27-15-20(2)11-14-34(27)29(35)26(17-22-7-6-8-23(16-22)18-31)32-40(37,38)28-10-9-21(3)24-12-13-33(4)19-25(24)28/h6-11,16,26-27,32H,5,12-15,17,19H2,1-4H3/t26-,27+/m0/s1.

What are the key properties of ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 564.71 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 67692272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).