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

C32H39N3O8 — CID 118225732

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

methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate (PubChem CID 118225732) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
• PubChem CID: 118225732
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(C(=O)OC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C32H39N3O8/c1-4-6-8-13-26(27(5-2)35(21-36)42-19-22-11-9-7-10-12-22)30(38)33-20-34-31(39)29-15-14-28(43-29)23-16-24(32(40)41-3)18-25(37)17-23/h7,9-12,14-18,21,26-27,37H,4-6,8,13,19-20H2,1-3H3,(H,33,38)(H,34,39)/t26?,27-/m1/s1
• InChIKey: QIHDPKBWTLGBLA-SSYAZFEXSA-N
• XLogP: 4.81
• TPSA: 147.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate?

The IUPAC name of methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate (CID 118225732) is methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate.

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

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

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

The InChIKey is QIHDPKBWTLGBLA-SSYAZFEXSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-4-6-8-13-26(27(5-2)35(21-36)42-19-22-11-9-7-10-12-22)30(38)33-20-34-31(39)29-15-14-28(43-29)23-16-24(32(40)41-3)18-25(37)17-23/h7,9-12,14-18,21,26-27,37H,4-6,8,13,19-20H2,1-3H3,(H,33,38)(H,34,39)/t26?,27-/m1/s1.

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

methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate has a molecular weight of 593.68 g/mol, XLogP of 4.81, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate is sourced from PubChem (CID 118225732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).