(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide

C22H27IN6O5S — CID 22848530

About (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide

(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide (PubChem CID 22848530) has the molecular formula C22H27IN6O5S and a molecular weight of 614.47 g/mol. Its IUPAC name is (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide
• PubChem CID: 22848530
• Molecular Formula: C22H27IN6O5S
• Molecular Weight: 614.47 g/mol
• Exact Mass: 614.08
• IUPAC Name: (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(I)cc2)C1
• InChI: InChI=1S/C22H27IN6O5S/c23-17-5-9-19(10-6-17)35(33,34)27-20(12-15-3-7-18(8-4-15)29(31)32)21(30)26-13-16-2-1-11-28(14-16)22(24)25/h3-10,16,20,27H,1-2,11-14H2,(H3,24,25)(H,26,30)/t16-,20+/m0/s1
• InChIKey: LWOANYVULDOLAQ-OXJNMPFZSA-N
• XLogP: 1.81
• TPSA: 171.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.47
LogP ≤ 5	1.81
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': 'iodine', '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 (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide?

The IUPAC name of (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide (CID 22848530) is (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide.

What is the SMILES notation for (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide?

The canonical SMILES for (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc(I)cc2)C1.

What is the InChIKey of (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide?

The InChIKey is LWOANYVULDOLAQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H27IN6O5S/c23-17-5-9-19(10-6-17)35(33,34)27-20(12-15-3-7-18(8-4-15)29(31)32)21(30)26-13-16-2-1-11-28(14-16)22(24)25/h3-10,16,20,27H,1-2,11-14H2,(H3,24,25)(H,26,30)/t16-,20+/m0/s1.

What are the key properties of (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide?

(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide has a molecular weight of 614.47 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 22848530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).