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

C38H43F3N4O12 — CID 137360940

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

2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137360940) has the molecular formula C38H43F3N4O12 and a molecular weight of 804.77 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• PubChem CID: 137360940
• Molecular Formula: C38H43F3N4O12
• Molecular Weight: 804.77 g/mol
• Exact Mass: 804.28
• IUPAC Name: 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]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@@H](CC)N(C=O)OC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C38H43F3N4O12/c1-4-7-8-9-25(28(5-2)45(21-46)57-37(54)22-10-13-24(14-11-22)38(39,40)41)33(49)42-20-43-35(51)30-17-16-29(56-30)23-12-15-26(31(18-23)55-6-3)34(50)44-27(36(52)53)19-32(47)48/h10-18,21,25,27-28H,4-9,19-20H2,1-3H3,(H,42,49)(H,43,51)(H,44,50)(H,47,48)(H,52,53)/t25?,27?,28-/m1/s1
• InChIKey: MTRDXSNVZBPNNV-RYBCQHPNSA-N
• XLogP: 5.03
• TPSA: 230.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.77
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 137360940) is 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

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

The canonical SMILES for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]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@@H](CC)N(C=O)OC(=O)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is MTRDXSNVZBPNNV-RYBCQHPNSA-N. The full InChI is InChI=1S/C38H43F3N4O12/c1-4-7-8-9-25(28(5-2)45(21-46)57-37(54)22-10-13-24(14-11-22)38(39,40)41)33(49)42-20-43-35(51)30-17-16-29(56-30)23-12-15-26(31(18-23)55-6-3)34(50)44-27(36(52)53)19-32(47)48/h10-18,21,25,27-28H,4-9,19-20H2,1-3H3,(H,42,49)(H,43,51)(H,44,50)(H,47,48)(H,52,53)/t25?,27?,28-/m1/s1.

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

2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 804.77 g/mol, XLogP of 5.03, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137360940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).