(2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C24H38ClN5O4S — CID 67666800

About (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 67666800) has the molecular formula C24H38ClN5O4S and a molecular weight of 528.12 g/mol. Its IUPAC name is (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 67666800
• Molecular Formula: C24H38ClN5O4S
• Molecular Weight: 528.12 g/mol
• Exact Mass: 527.23
• IUPAC Name: (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
• SMILES: CCS(=O)(=O)N=C(NC(=O)[C@H](C)N)c1ccc(N2CCC[C@H]2C(=O)NC)c(C2CCCCC2)c1.Cl
• InChI: InChI=1S/C24H37N5O4S.ClH/c1-4-34(32,33)28-22(27-23(30)16(2)25)18-12-13-20(19(15-18)17-9-6-5-7-10-17)29-14-8-11-21(29)24(31)26-3;/h12-13,15-17,21H,4-11,14,25H2,1-3H3,(H,26,31)(H,27,28,30);1H/t16-,21-;/m0./s1
• InChIKey: SFJAGGOGAZHNPG-ZOEDVAEJSA-N
• XLogP: 2.43
• TPSA: 133.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.12
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 67666800) is (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CCS(=O)(=O)N=C(NC(=O)[C@H](C)N)c1ccc(N2CCC[C@H]2C(=O)NC)c(C2CCCCC2)c1.Cl.

What is the InChIKey of (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is SFJAGGOGAZHNPG-ZOEDVAEJSA-N. The full InChI is InChI=1S/C24H37N5O4S.ClH/c1-4-34(32,33)28-22(27-23(30)16(2)25)18-12-13-20(19(15-18)17-9-6-5-7-10-17)29-14-8-11-21(29)24(31)26-3;/h12-13,15-17,21H,4-11,14,25H2,1-3H3,(H,26,31)(H,27,28,30);1H/t16-,21-;/m0./s1.

What are the key properties of (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?

(2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 528.12 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[N-[(2S)-2-aminopropanoyl]-N'-ethylsulfonylcarbamimidoyl]-2-cyclohexylphenyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67666800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).