benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride

C37H43ClN6O6S — CID 70081087

About benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride

benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride (PubChem CID 70081087) has the molecular formula C37H43ClN6O6S and a molecular weight of 735.31 g/mol. Its IUPAC name is benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride.

Molecular Properties

• Compound Name: benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride
• PubChem CID: 70081087
• Molecular Formula: C37H43ClN6O6S
• Molecular Weight: 735.31 g/mol
• Exact Mass: 734.27
• IUPAC Name: benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2ccc(NC(=O)CCC(=O)OCc3ccccc3)cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C37H42N6O6S.ClH/c38-37(39)43-20-6-9-28(24-43)23-40-36(46)33(42-50(47,48)32-17-14-29-10-4-5-11-30(29)22-32)21-26-12-15-31(16-13-26)41-34(44)18-19-35(45)49-25-27-7-2-1-3-8-27;/h1-5,7-8,10-17,22,28,33,42H,6,9,18-21,23-25H2,(H3,38,39)(H,40,46)(H,41,44);1H/t28?,33-;/m1./s1
• InChIKey: BWMLOXXLMHIYDF-QPPGOLRFSA-N
• XLogP: 4.33
• TPSA: 183.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.31
LogP ≤ 5	4.33
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 benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride?

The IUPAC name of benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride (CID 70081087) is benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride.

What is the SMILES notation for benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride?

The canonical SMILES for benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2ccc(NC(=O)CCC(=O)OCc3ccccc3)cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride?

The InChIKey is BWMLOXXLMHIYDF-QPPGOLRFSA-N. The full InChI is InChI=1S/C37H42N6O6S.ClH/c38-37(39)43-20-6-9-28(24-43)23-40-36(46)33(42-50(47,48)32-17-14-29-10-4-5-11-30(29)22-32)21-26-12-15-31(16-13-26)41-34(44)18-19-35(45)49-25-27-7-2-1-3-8-27;/h1-5,7-8,10-17,22,28,33,42H,6,9,18-21,23-25H2,(H3,38,39)(H,40,46)(H,41,44);1H/t28?,33-;/m1./s1.

What are the key properties of benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride?

benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride has a molecular weight of 735.31 g/mol, XLogP of 4.33, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 70081087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).