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

C38H54N5O7+ — CID 154502133

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

2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium (PubChem CID 154502133) has the molecular formula C38H54N5O7+ and a molecular weight of 692.88 g/mol. Its IUPAC name is 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium
• PubChem CID: 154502133
• Molecular Formula: C38H54N5O7+
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.40
• IUPAC Name: 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC[N+](C)(C)C)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C38H53N5O7/c1-7-10-12-17-32(33(8-2)42(27-44)49-25-28-15-13-11-14-16-28)37(46)40-26-41-38(47)35-19-18-34(50-35)29-22-30(24-31(23-29)48-9-3)36(45)39-20-21-43(4,5)6/h11,13-16,18-19,22-24,27,32-33H,7-10,12,17,20-21,25-26H2,1-6H3,(H2-,39,40,41,45,46,47)/p+1/t32-,33-/m1/s1
• InChIKey: MIMHUELJJCCMKC-CZNDPXEESA-O
• XLogP: 5.15
• TPSA: 139.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium (CID 154502133) is 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium.

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

The canonical SMILES for 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC[N+](C)(C)C)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

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

The InChIKey is MIMHUELJJCCMKC-CZNDPXEESA-O. The full InChI is InChI=1S/C38H53N5O7/c1-7-10-12-17-32(33(8-2)42(27-44)49-25-28-15-13-11-14-16-28)37(46)40-26-41-38(47)35-19-18-34(50-35)29-22-30(24-31(23-29)48-9-3)36(45)39-20-21-43(4,5)6/h11,13-16,18-19,22-24,27,32-33H,7-10,12,17,20-21,25-26H2,1-6H3,(H2-,39,40,41,45,46,47)/p+1/t32-,33-/m1/s1.

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

2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium has a molecular weight of 692.88 g/mol, XLogP of 5.15, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 154502133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).