2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid

C36H50N4O13 — CID 137361756

About 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid

2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid (PubChem CID 137361756) has the molecular formula C36H50N4O13 and a molecular weight of 746.81 g/mol. Its IUPAC name is 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
• PubChem CID: 137361756
• Molecular Formula: C36H50N4O13
• Molecular Weight: 746.81 g/mol
• Exact Mass: 746.34
• IUPAC Name: 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC)c2)o1)C(CC)N(C=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C36H50N4O13/c1-7-10-11-12-23(26(8-2)40(20-41)52-21-51-35(49)36(4,5)6)31(44)37-19-38-33(46)28-16-15-27(53-28)22-13-14-24(29(17-22)50-9-3)32(45)39-25(34(47)48)18-30(42)43/h13-17,20,23,25-26H,7-12,18-19,21H2,1-6H3,(H,37,44)(H,38,46)(H,39,45)(H,42,43)(H,47,48)
• InChIKey: MZKJYCMLNFGDOX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 240.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.81
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid (CID 137361756) is 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC)c2)o1)C(CC)N(C=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

The InChIKey is MZKJYCMLNFGDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O13/c1-7-10-11-12-23(26(8-2)40(20-41)52-21-51-35(49)36(4,5)6)31(44)37-19-38-33(46)28-16-15-27(53-28)22-13-14-24(29(17-22)50-9-3)32(45)39-25(34(47)48)18-30(42)43/h13-17,20,23,25-26H,7-12,18-19,21H2,1-6H3,(H,37,44)(H,38,46)(H,39,45)(H,42,43)(H,47,48).

What are the key properties of 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid has a molecular weight of 746.81 g/mol, XLogP of 3.72, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid is sourced from PubChem (CID 137361756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).