N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide

C30H34F3N3O6 — CID 118230978

About N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide (PubChem CID 118230978) has the molecular formula C30H34F3N3O6 and a molecular weight of 589.61 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
• PubChem CID: 118230978
• Molecular Formula: C30H34F3N3O6
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
• SMILES: CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)(F)F)c2)o1
• InChI: InChI=1S/C30H34F3N3O6/c1-2-3-5-11-24(17-36(21-37)41-18-22-9-6-4-7-10-22)28(38)34-20-35-29(39)27-15-14-26(42-27)23-12-8-13-25(16-23)40-19-30(31,32)33/h4,6-10,12-16,21,24H,2-3,5,11,17-20H2,1H3,(H,34,38)(H,35,39)/t24-/m1/s1
• InChIKey: YDAFZCFFDBRFRV-XMMPIXPASA-N
• XLogP: 5.48
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide?

The IUPAC name of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide (CID 118230978) is N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide is CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)(F)F)c2)o1.

What is the InChIKey of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide?

The InChIKey is YDAFZCFFDBRFRV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34F3N3O6/c1-2-3-5-11-24(17-36(21-37)41-18-22-9-6-4-7-10-22)28(38)34-20-35-29(39)27-15-14-26(42-27)23-12-8-13-25(16-23)40-19-30(31,32)33/h4,6-10,12-16,21,24H,2-3,5,11,17-20H2,1H3,(H,34,38)(H,35,39)/t24-/m1/s1.

What are the key properties of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide?

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide has a molecular weight of 589.61 g/mol, XLogP of 5.48, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide is sourced from PubChem (CID 118230978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).