2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride

C28H32ClN5O6S — CID 67736396

About 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride

2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride (PubChem CID 67736396) has the molecular formula C28H32ClN5O6S and a molecular weight of 602.11 g/mol. Its IUPAC name is 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride
• PubChem CID: 67736396
• Molecular Formula: C28H32ClN5O6S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.18
• IUPAC Name: 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C(=O)C2CCCCN2)c1
• InChI: InChI=1S/C28H31N5O6S.ClH/c29-26(30)21-9-5-6-18(14-21)15-24(28(37)33(17-25(34)35)27(36)23-10-3-4-13-31-23)32-40(38,39)22-12-11-19-7-1-2-8-20(19)16-22;/h1-2,5-9,11-12,14,16,23-24,31-32H,3-4,10,13,15,17H2,(H3,29,30)(H,34,35);1H/t23?,24-;/m0./s1
• InChIKey: DPTZQAZPDONZTC-ZAPAOSNUSA-N
• XLogP: 2.02
• TPSA: 182.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	2.02
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride?

The IUPAC name of 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride (CID 67736396) is 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C(=O)C2CCCCN2)c1.

What is the InChIKey of 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride?

The InChIKey is DPTZQAZPDONZTC-ZAPAOSNUSA-N. The full InChI is InChI=1S/C28H31N5O6S.ClH/c29-26(30)21-9-5-6-18(14-21)15-24(28(37)33(17-25(34)35)27(36)23-10-3-4-13-31-23)32-40(38,39)22-12-11-19-7-1-2-8-20(19)16-22;/h1-2,5-9,11-12,14,16,23-24,31-32H,3-4,10,13,15,17H2,(H3,29,30)(H,34,35);1H/t23?,24-;/m0./s1.

What are the key properties of 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride?

2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride has a molecular weight of 602.11 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride is sourced from PubChem (CID 67736396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).