ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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

C42H64N4O8SSi — CID 68572355

About ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 68572355) has the molecular formula C42H64N4O8SSi and a molecular weight of 813.15 g/mol. Its IUPAC name is ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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: 68572355
• Molecular Formula: C42H64N4O8SSi
• Molecular Weight: 813.15 g/mol
• Exact Mass: 812.42
• IUPAC Name: ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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(COCCO[Si](C)(C)C(C)(C)C)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C
• InChI: InChI=1S/C42H64N4O8SSi/c1-27-28(15-14-16-33(27)50-11)23-45(29-17-18-29)37(47)36-31(34-22-43-35(55-34)26-51-19-20-52-56(12,13)42(8,9)10)21-30-24-44(38(48)53-40(2,3)4)25-32(36)46(30)39(49)54-41(5,6)7/h14-16,22,29-30,32H,17-21,23-26H2,1-13H3/t30?,32-/m1/s1
• InChIKey: SRQSPGURBUMLOR-BDJZEIKTSA-N
• XLogP: 8.57
• TPSA: 119.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.15
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 68572355) is ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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(COCCO[Si](C)(C)C(C)(C)C)s3)CC3CN(C(=O)OC(C)(C)C)C[C@H]2N3C(=O)OC(C)(C)C)C2CC2)c1C.

What is the InChIKey of ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 SRQSPGURBUMLOR-BDJZEIKTSA-N. The full InChI is InChI=1S/C42H64N4O8SSi/c1-27-28(15-14-16-33(27)50-11)23-45(29-17-18-29)37(47)36-31(34-22-43-35(55-34)26-51-19-20-52-56(12,13)42(8,9)10)21-30-24-44(38(48)53-40(2,3)4)25-32(36)46(30)39(49)54-41(5,6)7/h14-16,22,29-30,32H,17-21,23-26H2,1-13H3/t30?,32-/m1/s1.

What are the key properties of ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 813.15 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-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 68572355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).