methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

C21H32ClN5O5S — CID 22856607

About methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22856607) has the molecular formula C21H32ClN5O5S and a molecular weight of 502.04 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22856607
• Molecular Formula: C21H32ClN5O5S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.18
• IUPAC Name: methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(N2CCC(N(C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)S(C)(=O)=O)CC2)cc1
• InChI: InChI=1S/C21H31N5O5S.ClH/c1-31-19(27)12-15-11-16(24-21(15)28)13-26(32(2,29)30)18-7-9-25(10-8-18)17-5-3-14(4-6-17)20(22)23;/h3-6,15-16,18H,7-13H2,1-2H3,(H3,22,23)(H,24,28);1H/t15-,16-;/m0./s1
• InChIKey: VYMJSULBLMEJTN-MOGJOVFKSA-N
• XLogP: 0.69
• TPSA: 145.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
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 methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (CID 22856607) is methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

The canonical SMILES for methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CCC(N(C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)S(C)(=O)=O)CC2)cc1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

The InChIKey is VYMJSULBLMEJTN-MOGJOVFKSA-N. The full InChI is InChI=1S/C21H31N5O5S.ClH/c1-31-19(27)12-15-11-16(24-21(15)28)13-26(32(2,29)30)18-7-9-25(10-8-18)17-5-3-14(4-6-17)20(22)23;/h3-6,15-16,18H,7-13H2,1-2H3,(H3,22,23)(H,24,28);1H/t15-,16-;/m0./s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22856607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).