2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid

C24H27IN4O6 — CID 54514543

About 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 54514543) has the molecular formula C24H27IN4O6 and a molecular weight of 594.41 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
• PubChem CID: 54514543
• Molecular Formula: C24H27IN4O6
• Molecular Weight: 594.41 g/mol
• Exact Mass: 594.10
• IUPAC Name: 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N2CCC(OCC(=O)O)CC2)cc1
• InChI: InChI=1S/C24H27IN4O6/c25-18-11-14(1-6-20(18)30)12-19(28-23(33)16-4-2-15(3-5-16)22(26)27)24(34)29-9-7-17(8-10-29)35-13-21(31)32/h1-6,11,17,19,30H,7-10,12-13H2,(H3,26,27)(H,28,33)(H,31,32)/t19-/m0/s1
• InChIKey: YLMFAHYFWRWBCH-IBGZPJMESA-N
• XLogP: 1.71
• TPSA: 166.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.41
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid?

The IUPAC name of 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid (CID 54514543) is 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N2CCC(OCC(=O)O)CC2)cc1.

What is the InChIKey of 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid?

The InChIKey is YLMFAHYFWRWBCH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27IN4O6/c25-18-11-14(1-6-20(18)30)12-19(28-23(33)16-4-2-15(3-5-16)22(26)27)24(34)29-9-7-17(8-10-29)35-13-21(31)32/h1-6,11,17,19,30H,7-10,12-13H2,(H3,26,27)(H,28,33)(H,31,32)/t19-/m0/s1.

What are the key properties of 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid?

2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 594.41 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 54514543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).