(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride

C25H32ClN5O5S — CID 174657092

About (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 174657092) has the molecular formula C25H32ClN5O5S and a molecular weight of 550.08 g/mol. Its IUPAC name is (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 174657092
• Molecular Formula: C25H32ClN5O5S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.18
• IUPAC Name: (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)c2ccccc2)[C@H](C)CC)cc1
• InChI: InChI=1S/C25H31N5O5S.ClH/c1-3-16(2)21(29-36(34,35)19-8-5-4-6-9-19)25(33)30-15-7-10-20(30)24(32)28-23(31)18-13-11-17(12-14-18)22(26)27;/h4-6,8-9,11-14,16,20-21,29H,3,7,10,15H2,1-2H3,(H3,26,27)(H,28,31,32);1H/t16-,20+,21-;/m1./s1
• InChIKey: LWZSWDLCDMNRNN-ORLCUPCUSA-N
• XLogP: 2.03
• TPSA: 162.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 174657092) is (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)c2ccccc2)[C@H](C)CC)cc1.

What is the InChIKey of (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is LWZSWDLCDMNRNN-ORLCUPCUSA-N. The full InChI is InChI=1S/C25H31N5O5S.ClH/c1-3-16(2)21(29-36(34,35)19-8-5-4-6-9-19)25(33)30-15-7-10-20(30)24(32)28-23(31)18-13-11-17(12-14-18)22(26)27;/h4-6,8-9,11-14,16,20-21,29H,3,7,10,15H2,1-2H3,(H3,26,27)(H,28,31,32);1H/t16-,20+,21-;/m1./s1.

What are the key properties of (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?

(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 550.08 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 174657092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).