methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate

C27H26N4O7 — CID 18685498

About methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate

methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate (PubChem CID 18685498) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
• PubChem CID: 18685498
• Molecular Formula: C27H26N4O7
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.18
• IUPAC Name: methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cc(C(=O)NCC(=O)OC)ccc2-c2ccccc2C(=O)OCOC)cc1
• InChI: InChI=1S/C27H26N4O7/c1-36-15-38-27(35)21-6-4-3-5-19(21)20-12-9-17(25(33)30-14-23(32)37-2)13-22(20)26(34)31-18-10-7-16(8-11-18)24(28)29/h3-13H,14-15H2,1-2H3,(H3,28,29)(H,30,33)(H,31,34)
• InChIKey: DQNAYIQYBGPEOE-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 169.90 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	518.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate?

The IUPAC name of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate (CID 18685498) is methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate.

What is the SMILES notation for methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate?

The canonical SMILES for methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C(=O)NCC(=O)OC)ccc2-c2ccccc2C(=O)OCOC)cc1.

What is the InChIKey of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate?

The InChIKey is DQNAYIQYBGPEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-36-15-38-27(35)21-6-4-3-5-19(21)20-12-9-17(25(33)30-14-23(32)37-2)13-22(20)26(34)31-18-10-7-16(8-11-18)24(28)29/h3-13H,14-15H2,1-2H3,(H3,28,29)(H,30,33)(H,31,34).

What are the key properties of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate?

methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate has a molecular weight of 518.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 18685498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).