2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

C27H27N5O6 — CID 18685287

About 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685287) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 18685287
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C27H27N5O6/c1-14(2)22(27(37)38-3)32-24(33)16-6-9-18(20(12-16)26(35)36)21-13-30-11-10-19(21)25(34)31-17-7-4-15(5-8-17)23(28)29/h4-14,22H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)/t22-/m0/s1
• InChIKey: GYRMUHLWHQDQFL-QFIPXVFZSA-N
• XLogP: 2.91
• TPSA: 184.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (CID 18685287) is 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?

The InChIKey is GYRMUHLWHQDQFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-14(2)22(27(37)38-3)32-24(33)16-6-9-18(20(12-16)26(35)36)21-13-30-11-10-19(21)25(34)31-17-7-4-15(5-8-17)23(28)29/h4-14,22H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)/t22-/m0/s1.

What are the key properties of 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?

2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 517.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).