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

C35H43N3O10 — CID 123761926

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

methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate (PubChem CID 123761926) has the molecular formula C35H43N3O10 and a molecular weight of 665.74 g/mol. Its IUPAC name is methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate
• PubChem CID: 123761926
• Molecular Formula: C35H43N3O10
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.29
• IUPAC Name: methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)OC)cc(C(=O)OC)c2)o1)C(CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C35H43N3O10/c1-5-7-9-14-28(29(6-2)38(23-39)47-20-24-12-10-8-11-13-24)33(41)36-22-37-34(42)31-16-15-30(48-31)25-17-26(35(43)45-4)19-27(18-25)46-21-32(40)44-3/h8,10-13,15-19,23,28-29H,5-7,9,14,20-22H2,1-4H3,(H,36,41)(H,37,42)
• InChIKey: XUEVPEUDYJTLAH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 162.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate (CID 123761926) is methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate.

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

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

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

The InChIKey is XUEVPEUDYJTLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O10/c1-5-7-9-14-28(29(6-2)38(23-39)47-20-24-12-10-8-11-13-24)33(41)36-22-37-34(42)31-16-15-30(48-31)25-17-26(35(43)45-4)19-27(18-25)46-21-32(40)44-3/h8,10-13,15-19,23,28-29H,5-7,9,14,20-22H2,1-4H3,(H,36,41)(H,37,42).

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

methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate has a molecular weight of 665.74 g/mol, XLogP of 4.65, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 123761926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).