2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C41H52N4O13 — CID 137361367

About 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137361367) has the molecular formula C41H52N4O13 and a molecular weight of 808.88 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• PubChem CID: 137361367
• Molecular Formula: C41H52N4O13
• Molecular Weight: 808.88 g/mol
• Exact Mass: 808.35
• IUPAC Name: 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]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)OC(=O)c1ccc(OC)cc1C(C)C
• InChI: InChI=1S/C41H52N4O13/c1-7-10-11-12-28(32(8-2)45(23-46)58-41(54)27-16-14-26(55-6)20-30(27)24(4)5)37(49)42-22-43-39(51)34-18-17-33(57-34)25-13-15-29(35(19-25)56-9-3)38(50)44-31(40(52)53)21-36(47)48/h13-20,23-24,28,31-32H,7-12,21-22H2,1-6H3,(H,42,49)(H,43,51)(H,44,50)(H,47,48)(H,52,53)
• InChIKey: KLTUDKDQTPDPQT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 240.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.88
LogP ≤ 5	5.14
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-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 137361367) is 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]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)OC(=O)c1ccc(OC)cc1C(C)C.

What is the InChIKey of 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The InChIKey is KLTUDKDQTPDPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O13/c1-7-10-11-12-28(32(8-2)45(23-46)58-41(54)27-16-14-26(55-6)20-30(27)24(4)5)37(49)42-22-43-39(51)34-18-17-33(57-34)25-13-15-29(35(19-25)56-9-3)38(50)44-31(40(52)53)21-36(47)48/h13-20,23-24,28,31-32H,7-12,21-22H2,1-6H3,(H,42,49)(H,43,51)(H,44,50)(H,47,48)(H,52,53).

What are the key properties of 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 808.88 g/mol, XLogP of 5.14, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137361367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).