dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

C39H50N4O11 — CID 146176545

About dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (PubChem CID 146176545) has the molecular formula C39H50N4O11 and a molecular weight of 750.85 g/mol. Its IUPAC name is dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
• PubChem CID: 146176545
• Molecular Formula: C39H50N4O11
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.35
• IUPAC Name: dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CC(=O)OC)C(=O)OC)c2)o1)C(CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C39H50N4O11/c1-6-9-11-16-30(32(7-2)43(25-44)53-23-26-14-12-10-13-15-26)37(47)40-24-41-38(48)34-18-17-33(54-34)27-19-28(21-29(20-27)52-8-3)36(46)42-31(39(49)51-5)22-35(45)50-4/h10,12-15,17-21,25,30-32H,6-9,11,16,22-24H2,1-5H3,(H,40,47)(H,41,48)(H,42,46)
• InChIKey: YMBFBJFWTCCLHK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 191.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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 dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?

The IUPAC name of dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (CID 146176545) is dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.

What is the SMILES notation for dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?

The canonical SMILES for dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CC(=O)OC)C(=O)OC)c2)o1)C(CC)N(C=O)OCc1ccccc1.

What is the InChIKey of dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?

The InChIKey is YMBFBJFWTCCLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O11/c1-6-9-11-16-30(32(7-2)43(25-44)53-23-26-14-12-10-13-15-26)37(47)40-24-41-38(48)34-18-17-33(54-34)27-19-28(21-29(20-27)52-8-3)36(46)42-31(39(49)51-5)22-35(45)50-4/h10,12-15,17-21,25,30-32H,6-9,11,16,22-24H2,1-5H3,(H,40,47)(H,41,48)(H,42,46).

What are the key properties of dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?

dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate has a molecular weight of 750.85 g/mol, XLogP of 4.55, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is sourced from PubChem (CID 146176545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).