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

C40H46N6O12 — CID 137360947

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

2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137360947) has the molecular formula C40H46N6O12 and a molecular weight of 802.84 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-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-pyrazol-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• PubChem CID: 137360947
• Molecular Formula: C40H46N6O12
• Molecular Weight: 802.84 g/mol
• Exact Mass: 802.32
• IUPAC Name: 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-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(-n2cccn2)cc1
• InChI: InChI=1S/C40H46N6O12/c1-4-7-8-10-28(31(5-2)46(24-47)58-40(55)25-11-14-27(15-12-25)45-20-9-19-43-45)36(50)41-23-42-38(52)33-18-17-32(57-33)26-13-16-29(34(21-26)56-6-3)37(51)44-30(39(53)54)22-35(48)49/h9,11-21,24,28,30-31H,4-8,10,22-23H2,1-3H3,(H,41,50)(H,42,52)(H,44,51)(H,48,49)(H,53,54)
• InChIKey: DBJNEKNPRYNNBL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 248.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.84
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-pyrazol-1-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-pyrazol-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 137360947) is 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-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-pyrazol-1-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-pyrazol-1-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(-n2cccn2)cc1.

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

The InChIKey is DBJNEKNPRYNNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O12/c1-4-7-8-10-28(31(5-2)46(24-47)58-40(55)25-11-14-27(15-12-25)45-20-9-19-43-45)36(50)41-23-42-38(52)33-18-17-32(57-33)26-13-16-29(34(21-26)56-6-3)37(51)44-30(39(53)54)22-35(48)49/h9,11-21,24,28,30-31H,4-8,10,22-23H2,1-3H3,(H,41,50)(H,42,52)(H,44,51)(H,48,49)(H,53,54).

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

2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 802.84 g/mol, XLogP of 4.20, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137360947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).