5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid

C30H29F3N4O6 — CID 175537980

About 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid

5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid (PubChem CID 175537980) has the molecular formula C30H29F3N4O6 and a molecular weight of 598.58 g/mol. Its IUPAC name is 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid
• PubChem CID: 175537980
• Molecular Formula: C30H29F3N4O6
• Molecular Weight: 598.58 g/mol
• Exact Mass: 598.20
• IUPAC Name: 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid
• SMILES: O=C(O)C(=CO)C(=O)C=C(Nc1ccc2nc(N3CC4COCC4C3)oc2c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F3N4O6/c31-30(32,33)22-9-17(3-6-25(22)36-7-1-2-8-36)24(11-26(39)21(14-38)28(40)41)34-20-4-5-23-27(10-20)43-29(35-23)37-12-18-15-42-16-19(18)13-37/h3-6,9-11,14,18-19,34,38H,1-2,7-8,12-13,15-16H2,(H,40,41)
• InChIKey: FEMDURHXGMDLSK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid?

The IUPAC name of 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid (CID 175537980) is 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid.

What is the SMILES notation for 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid?

The canonical SMILES for 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid is O=C(O)C(=CO)C(=O)C=C(Nc1ccc2nc(N3CC4COCC4C3)oc2c1)c1ccc(N2CCCC2)c(C(F)(F)F)c1.

What is the InChIKey of 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid?

The InChIKey is FEMDURHXGMDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O6/c31-30(32,33)22-9-17(3-6-25(22)36-7-1-2-8-36)24(11-26(39)21(14-38)28(40)41)34-20-4-5-23-27(10-20)43-29(35-23)37-12-18-15-42-16-19(18)13-37/h3-6,9-11,14,18-19,34,38H,1-2,7-8,12-13,15-16H2,(H,40,41).

What are the key properties of 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid?

5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid has a molecular weight of 598.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]amino]-2-(hydroxymethylidene)-3-oxo-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pent-4-enoic acid is sourced from PubChem (CID 175537980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).