methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate

C29H40N4O9 — CID 122698923

About methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate

methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate (PubChem CID 122698923) has the molecular formula C29H40N4O9 and a molecular weight of 588.66 g/mol. Its IUPAC name is methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate
• PubChem CID: 122698923
• Molecular Formula: C29H40N4O9
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.28
• IUPAC Name: methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC(=O)OC)c2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C29H40N4O9/c1-5-8-9-10-22(23(6-2)33(39)18-34)28(37)31-17-32-29(38)25-12-11-24(42-25)19-13-20(15-21(14-19)41-7-3)27(36)30-16-26(35)40-4/h11-15,18,22-23,39H,5-10,16-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t22?,23-/m1/s1
• InChIKey: ASFLJQLPNMYHON-OZAIVSQSSA-N
• XLogP: 2.87
• TPSA: 176.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate?

The IUPAC name of methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate (CID 122698923) is methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC(=O)OC)c2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate?

The InChIKey is ASFLJQLPNMYHON-OZAIVSQSSA-N. The full InChI is InChI=1S/C29H40N4O9/c1-5-8-9-10-22(23(6-2)33(39)18-34)28(37)31-17-32-29(38)25-12-11-24(42-25)19-13-20(15-21(14-19)41-7-3)27(36)30-16-26(35)40-4/h11-15,18,22-23,39H,5-10,16-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t22?,23-/m1/s1.

What are the key properties of methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate?

methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate has a molecular weight of 588.66 g/mol, XLogP of 2.87, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate is sourced from PubChem (CID 122698923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).