ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate

C29H39N5O5S — CID 67692210

About ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate

ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate (PubChem CID 67692210) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
• PubChem CID: 67692210
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
• SMILES: [H]/N=C(\N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)OCC)c1
• InChI: InChI=1S/C29H39N5O5S/c1-4-39-29(36)26-14-19(2)10-13-34(26)28(35)25(16-20-6-5-7-22(15-20)27(30)31)32-40(37,38)24-9-8-21-11-12-33(3)18-23(21)17-24/h5-9,15,17,19,25-26,32H,4,10-14,16,18H2,1-3H3,(H3,30,31)/t19-,25-,26-/m1/s1
• InChIKey: CMXDKNKZIQOHGR-WGURPXDASA-N
• XLogP: 2.04
• TPSA: 145.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

The IUPAC name of ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate (CID 67692210) is ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate.

What is the SMILES notation for ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

The canonical SMILES for ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate is [H]/N=C(\N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)OCC)c1.

What is the InChIKey of ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

The InChIKey is CMXDKNKZIQOHGR-WGURPXDASA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-4-39-29(36)26-14-19(2)10-13-34(26)28(35)25(16-20-6-5-7-22(15-20)27(30)31)32-40(37,38)24-9-8-21-11-12-33(3)18-23(21)17-24/h5-9,15,17,19,25-26,32H,4,10-14,16,18H2,1-3H3,(H3,30,31)/t19-,25-,26-/m1/s1.

What are the key properties of ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate has a molecular weight of 569.73 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 67692210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).