1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide

C28H32IN5O6S — CID 67736449

About 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide

1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide (PubChem CID 67736449) has the molecular formula C28H32IN5O6S and a molecular weight of 693.56 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide
• PubChem CID: 67736449
• Molecular Formula: C28H32IN5O6S
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.11
• IUPAC Name: 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide
• SMILES: I.[H]/N=C(\N)c1cccc(C[C@H](N)C(=O)NC(C(=O)N2CCCCC2C(=O)O)S(=O)(=O)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C28H31N5O6S.HI/c29-22(15-17-6-5-9-20(14-17)24(30)31)25(34)32-26(27(35)33-13-4-3-10-23(33)28(36)37)40(38,39)21-12-11-18-7-1-2-8-19(18)16-21;/h1-2,5-9,11-12,14,16,22-23,26H,3-4,10,13,15,29H2,(H3,30,31)(H,32,34)(H,36,37);1H/t22-,23?,26?;/m0./s1
• InChIKey: VXIFQBAOONVIRF-GFWXFZLDSA-N
• XLogP: 1.99
• TPSA: 196.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide?

The IUPAC name of 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide (CID 67736449) is 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide.

What is the SMILES notation for 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide?

The canonical SMILES for 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide is I.[H]/N=C(\N)c1cccc(C[C@H](N)C(=O)NC(C(=O)N2CCCCC2C(=O)O)S(=O)(=O)c2ccc3ccccc3c2)c1.

What is the InChIKey of 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide?

The InChIKey is VXIFQBAOONVIRF-GFWXFZLDSA-N. The full InChI is InChI=1S/C28H31N5O6S.HI/c29-22(15-17-6-5-9-20(14-17)24(30)31)25(34)32-26(27(35)33-13-4-3-10-23(33)28(36)37)40(38,39)21-12-11-18-7-1-2-8-19(18)16-21;/h1-2,5-9,11-12,14,16,22-23,26H,3-4,10,13,15,29H2,(H3,30,31)(H,32,34)(H,36,37);1H/t22-,23?,26?;/m0./s1.

What are the key properties of 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide?

1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide has a molecular weight of 693.56 g/mol, XLogP of 1.99, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide is sourced from PubChem (CID 67736449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).