methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate

C34H42N4O9 — CID 118226058

About methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate

methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate (PubChem CID 118226058) has the molecular formula C34H42N4O9 and a molecular weight of 650.73 g/mol. Its IUPAC name is methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
• PubChem CID: 118226058
• Molecular Formula: C34H42N4O9
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.30
• IUPAC Name: methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(N)=O)cc(C(=O)OC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C34H42N4O9/c1-4-6-8-13-27(28(5-2)38(22-39)46-19-23-11-9-7-10-12-23)32(41)36-21-37-33(42)30-15-14-29(47-30)24-16-25(34(43)44-3)18-26(17-24)45-20-31(35)40/h7,9-12,14-18,22,27-28H,4-6,8,13,19-21H2,1-3H3,(H2,35,40)(H,36,41)(H,37,42)/t27?,28-/m1/s1
• InChIKey: GYZXBUMCXVHIGZ-PLYLYKGUSA-N
• XLogP: 3.97
• TPSA: 179.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate (CID 118226058) is methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(N)=O)cc(C(=O)OC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

What is the InChIKey of methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate?

The InChIKey is GYZXBUMCXVHIGZ-PLYLYKGUSA-N. The full InChI is InChI=1S/C34H42N4O9/c1-4-6-8-13-27(28(5-2)38(22-39)46-19-23-11-9-7-10-12-23)32(41)36-21-37-33(42)30-15-14-29(47-30)24-16-25(34(43)44-3)18-26(17-24)45-20-31(35)40/h7,9-12,14-18,22,27-28H,4-6,8,13,19-21H2,1-3H3,(H2,35,40)(H,36,41)(H,37,42)/t27?,28-/m1/s1.

What are the key properties of methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate?

methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate has a molecular weight of 650.73 g/mol, XLogP of 3.97, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate is sourced from PubChem (CID 118226058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).