ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C39H48Cl2FN5O7S — CID 86637073

About ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 86637073) has the molecular formula C39H48Cl2FN5O7S and a molecular weight of 820.81 g/mol. Its IUPAC name is ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 86637073
• Molecular Formula: C39H48Cl2FN5O7S
• Molecular Weight: 820.81 g/mol
• Exact Mass: 819.26
• IUPAC Name: ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: CCc1onc(OCCCc2csc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C)n2)c1F
• InChI: InChI=1S/C39H48Cl2FN5O7S/c1-8-29-32(42)33(44-54-29)51-16-10-12-23-21-55-34(43-23)26-17-25-19-45(36(49)52-38(2,3)4)20-28(47(25)37(50)53-39(5,6)7)30(26)35(48)46(24-14-15-24)18-22-11-9-13-27(40)31(22)41/h9,11,13,21,24-25,28H,8,10,12,14-20H2,1-7H3
• InChIKey: ZBCDWLQDKDUJRA-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 127.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.81
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The IUPAC name of ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 86637073) is ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

What is the SMILES notation for ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The canonical SMILES for ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is CCc1onc(OCCCc2csc(C3=C(C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)C4CN(C(=O)OC(C)(C)C)CC(C3)N4C(=O)OC(C)(C)C)n2)c1F.

What is the InChIKey of ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is ZBCDWLQDKDUJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48Cl2FN5O7S/c1-8-29-32(42)33(44-54-29)51-16-10-12-23-21-55-34(43-23)26-17-25-19-45(36(49)52-38(2,3)4)20-28(47(25)37(50)53-39(5,6)7)30(26)35(48)46(24-14-15-24)18-22-11-9-13-27(40)31(22)41/h9,11,13,21,24-25,28H,8,10,12,14-20H2,1-7H3.

What are the key properties of ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 820.81 g/mol, XLogP of 8.72, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-[3-[(5-ethyl-4-fluoro-1,2-oxazol-3-yl)oxy]propyl]-1,3-thiazol-2-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 86637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).