methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate

C27H30N4O5S — CID 54474938

About methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate

methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate (PubChem CID 54474938) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate
• PubChem CID: 54474938
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)C2(C(=O)OC)CCCNC2)cc1
• InChI: InChI=1S/C27H30N4O5S/c1-36-26(33)27(13-4-14-30-17-27)24(32)23(15-18-7-9-20(10-8-18)25(28)29)31-37(34,35)22-12-11-19-5-2-3-6-21(19)16-22/h2-3,5-12,16,23,30-31H,4,13-15,17H2,1H3,(H3,28,29)/t23-,27?/m0/s1
• InChIKey: XKXGKSQHOUJCGL-DCCUJTHKSA-N
• XLogP: 2.13
• TPSA: 151.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate?

The IUPAC name of methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate (CID 54474938) is methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate?

The canonical SMILES for methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate is [H]/N=C(\N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)C2(C(=O)OC)CCCNC2)cc1.

What is the InChIKey of methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate?

The InChIKey is XKXGKSQHOUJCGL-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-36-26(33)27(13-4-14-30-17-27)24(32)23(15-18-7-9-20(10-8-18)25(28)29)31-37(34,35)22-12-11-19-5-2-3-6-21(19)16-22/h2-3,5-12,16,23,30-31H,4,13-15,17H2,1H3,(H3,28,29)/t23-,27?/m0/s1.

What are the key properties of methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate?

methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-3-(4-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 54474938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).