[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid

C34H43N4O11P — CID 137361436

About [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid

[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid (PubChem CID 137361436) has the molecular formula C34H43N4O11P and a molecular weight of 714.71 g/mol. Its IUPAC name is [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
• PubChem CID: 137361436
• Molecular Formula: C34H43N4O11P
• Molecular Weight: 714.71 g/mol
• Exact Mass: 714.27
• IUPAC Name: [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)C(CC)N(C=O)OC(=O)c1ccccc1
• InChI: InChI=1S/C34H43N4O11P/c1-4-7-9-14-25(27(5-2)38(22-39)49-34(43)23-12-10-8-11-13-23)31(40)35-20-36-33(42)29-18-17-28(48-29)24-15-16-26(30(19-24)47-6-3)32(41)37-21-50(44,45)46/h8,10-13,15-19,22,25,27H,4-7,9,14,20-21H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H2,44,45,46)
• InChIKey: GPLSUJIVKJGVGZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 213.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid?

The IUPAC name of [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid (CID 137361436) is [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid.

What is the SMILES notation for [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid?

The canonical SMILES for [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)C(CC)N(C=O)OC(=O)c1ccccc1.

What is the InChIKey of [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid?

The InChIKey is GPLSUJIVKJGVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N4O11P/c1-4-7-9-14-25(27(5-2)38(22-39)49-34(43)23-12-10-8-11-13-23)31(40)35-20-36-33(42)29-18-17-28(48-29)24-15-16-26(30(19-24)47-6-3)32(41)37-21-50(44,45)46/h8,10-13,15-19,22,25,27H,4-7,9,14,20-21H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)(H2,44,45,46).

What are the key properties of [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid?

[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid has a molecular weight of 714.71 g/mol, XLogP of 4.22, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid is sourced from PubChem (CID 137361436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).