[3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

C30H40N3O12P — CID 137360873

About [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

[3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 137360873) has the molecular formula C30H40N3O12P and a molecular weight of 665.63 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
• PubChem CID: 137360873
• Molecular Formula: C30H40N3O12P
• Molecular Weight: 665.63 g/mol
• Exact Mass: 665.23
• IUPAC Name: [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C30H40N3O12P/c1-5-8-9-10-23(24(6-2)33(18-34)42-16-27-19(4)43-30(37)45-27)28(35)31-17-32-29(36)26-12-11-25(44-26)20-13-21(41-7-3)15-22(14-20)46(38,39)40/h11-15,18,23-24H,5-10,16-17H2,1-4H3,(H,31,35)(H,32,36)(H2,38,39,40)
• InChIKey: XPYADGDJYKUHNG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 210.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The IUPAC name of [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 137360873) is [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

What is the SMILES notation for [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The canonical SMILES for [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)C(CC)N(C=O)OCc1oc(=O)oc1C.

What is the InChIKey of [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

The InChIKey is XPYADGDJYKUHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N3O12P/c1-5-8-9-10-23(24(6-2)33(18-34)42-16-27-19(4)43-30(37)45-27)28(35)31-17-32-29(36)26-12-11-25(44-26)20-13-21(41-7-3)15-22(14-20)46(38,39)40/h11-15,18,23-24H,5-10,16-17H2,1-4H3,(H,31,35)(H,32,36)(H2,38,39,40).

What are the key properties of [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?

[3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 665.63 g/mol, XLogP of 3.37, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 137360873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).