ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate

C35H45N3O9 — CID 118225847

About ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate

ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate (PubChem CID 118225847) has the molecular formula C35H45N3O9 and a molecular weight of 651.76 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
• PubChem CID: 118225847
• Molecular Formula: C35H45N3O9
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.32
• IUPAC Name: ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)OCC)c2O)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C35H45N3O9/c1-5-9-11-16-26(29(6-2)38(23-39)46-21-24-14-12-10-13-15-24)33(41)36-22-37-34(42)31-18-17-30(47-31)27-19-25(44-7-3)20-28(32(27)40)35(43)45-8-4/h10,12-15,17-20,23,26,29,40H,5-9,11,16,21-22H2,1-4H3,(H,36,41)(H,37,42)/t26-,29-/m1/s1
• InChIKey: PZGYONMBJURORU-GGXMVOPNSA-N
• XLogP: 5.60
• TPSA: 156.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.60
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 ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?

The IUPAC name of ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate (CID 118225847) is ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate.

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

The canonical SMILES for ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)OCC)c2O)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

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

The InChIKey is PZGYONMBJURORU-GGXMVOPNSA-N. The full InChI is InChI=1S/C35H45N3O9/c1-5-9-11-16-26(29(6-2)38(23-39)46-21-24-14-12-10-13-15-24)33(41)36-22-37-34(42)31-18-17-30(47-31)27-19-25(44-7-3)20-28(32(27)40)35(43)45-8-4/h10,12-15,17-20,23,26,29,40H,5-9,11,16,21-22H2,1-4H3,(H,36,41)(H,37,42)/t26-,29-/m1/s1.

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

ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate has a molecular weight of 651.76 g/mol, XLogP of 5.60, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate is sourced from PubChem (CID 118225847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).