methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate

C24H30N6O7S — CID 54520957

About methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate

methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate (PubChem CID 54520957) has the molecular formula C24H30N6O7S and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate
• PubChem CID: 54520957
• Molecular Formula: C24H30N6O7S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.19
• IUPAC Name: methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate
• SMILES: [H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccccc2C(=O)OC)C1
• InChI: InChI=1S/C24H30N6O7S/c1-37-23(32)19-6-2-3-7-21(19)38(35,36)28-20(13-16-8-10-18(11-9-16)30(33)34)22(31)27-14-17-5-4-12-29(15-17)24(25)26/h2-3,6-11,17,20,28H,4-5,12-15H2,1H3,(H3,25,26)(H,27,31)/t17?,20-/m1/s1
• InChIKey: YPTUDXNZIOEIRC-UUSAFJCLSA-N
• XLogP: 0.99
• TPSA: 197.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate?

The IUPAC name of methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate (CID 54520957) is methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate?

The canonical SMILES for methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate is [H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccccc2C(=O)OC)C1.

What is the InChIKey of methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate?

The InChIKey is YPTUDXNZIOEIRC-UUSAFJCLSA-N. The full InChI is InChI=1S/C24H30N6O7S/c1-37-23(32)19-6-2-3-7-21(19)38(35,36)28-20(13-16-8-10-18(11-9-16)30(33)34)22(31)27-14-17-5-4-12-29(15-17)24(25)26/h2-3,6-11,17,20,28H,4-5,12-15H2,1H3,(H3,25,26)(H,27,31)/t17?,20-/m1/s1.

What are the key properties of methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate?

methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate has a molecular weight of 546.61 g/mol, XLogP of 0.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 54520957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).