ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

C34H48N6O5S — CID 67692309

About ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 67692309) has the molecular formula C34H48N6O5S and a molecular weight of 652.86 g/mol. Its IUPAC name is ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
• PubChem CID: 67692309
• Molecular Formula: C34H48N6O5S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.34
• IUPAC Name: ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CCN(CCCN(C)C)CC3)C(=O)N2CC=C(C)C[C@@H]2C(=O)OCC)c1
• InChI: InChI=1S/C34H48N6O5S/c1-5-45-34(42)31-20-24(2)12-19-40(31)33(41)30(22-25-8-6-9-28(21-25)32(35)36)37-46(43,44)29-11-10-26-13-17-39(16-7-15-38(3)4)18-14-27(26)23-29/h6,8-12,21,23,30-31,37H,5,7,13-20,22H2,1-4H3,(H3,35,36)/t30-,31+/m0/s1
• InChIKey: RAPFRYYKUWWPSJ-IOWSJCHKSA-N
• XLogP: 2.32
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

The IUPAC name of ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 67692309) is ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

What is the SMILES notation for ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

The canonical SMILES for ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CCN(CCCN(C)C)CC3)C(=O)N2CC=C(C)C[C@@H]2C(=O)OCC)c1.

What is the InChIKey of ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

The InChIKey is RAPFRYYKUWWPSJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H48N6O5S/c1-5-45-34(42)31-20-24(2)12-19-40(31)33(41)30(22-25-8-6-9-28(21-25)32(35)36)37-46(43,44)29-11-10-26-13-17-39(16-7-15-38(3)4)18-14-27(26)23-29/h6,8-12,21,23,30-31,37H,5,7,13-20,22H2,1-4H3,(H3,35,36)/t30-,31+/m0/s1.

What are the key properties of ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?

ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 652.86 g/mol, XLogP of 2.32, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 67692309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).