ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C42H64N4O7SSi — CID 68570524

About ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 68570524) has the molecular formula C42H64N4O7SSi and a molecular weight of 797.15 g/mol. Its IUPAC name is ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 68570524
• Molecular Formula: C42H64N4O7SSi
• Molecular Weight: 797.15 g/mol
• Exact Mass: 796.43
• IUPAC Name: ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: COc1cccc(CN(C(=O)C2=C(c3cnc(CCCO[Si](C)(C)C(C)(C)C)s3)CC3CN(C(=O)OC(C)(C)C)CC2N3C(=O)OC(C)(C)C)C2CC2)c1C
• InChI: InChI=1S/C42H64N4O7SSi/c1-27-28(16-14-17-33(27)50-11)24-45(29-19-20-29)37(47)36-31(34-23-43-35(54-34)18-15-21-51-55(12,13)42(8,9)10)22-30-25-44(38(48)52-40(2,3)4)26-32(36)46(30)39(49)53-41(5,6)7/h14,16-17,23,29-30,32H,15,18-22,24-26H2,1-13H3
• InChIKey: GJLVGOKPHLTFJU-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 110.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.15
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The IUPAC name of ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 68570524) is ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

What is the SMILES notation for ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The canonical SMILES for ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is COc1cccc(CN(C(=O)C2=C(c3cnc(CCCO[Si](C)(C)C(C)(C)C)s3)CC3CN(C(=O)OC(C)(C)C)CC2N3C(=O)OC(C)(C)C)C2CC2)c1C.

What is the InChIKey of ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is GJLVGOKPHLTFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N4O7SSi/c1-27-28(16-14-17-33(27)50-11)24-45(29-19-20-29)37(47)36-31(34-23-43-35(54-34)18-15-21-51-55(12,13)42(8,9)10)22-30-25-44(38(48)52-40(2,3)4)26-32(36)46(30)39(49)53-41(5,6)7/h14,16-17,23,29-30,32H,15,18-22,24-26H2,1-13H3.

What are the key properties of ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 797.15 g/mol, XLogP of 8.99, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 68570524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).