methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C46H55BN4O5 — CID 90385506

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 90385506) has the molecular formula C46H55BN4O5 and a molecular weight of 754.78 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 90385506
• Molecular Formula: C46H55BN4O5
• Molecular Weight: 754.78 g/mol
• Exact Mass: 754.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)c4c3C3CCC3C4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H55BN4O5/c1-24(2)41(50-44(53)54-7)43(52)51-20-8-9-37(51)42-48-35-19-13-26(23-36(35)49-42)30-15-16-31(33-22-25-12-14-29(25)40(30)33)32-17-18-34(39-28-11-10-27(21-28)38(32)39)47-55-45(3,4)46(5,6)56-47/h13,15-19,23-25,27-29,37,41H,8-12,14,20-22H2,1-7H3,(H,48,49)(H,50,53)/t25?,27?,28?,29?,37-,41-/m0/s1
• InChIKey: CGNXOJOFQNYBOX-SMFYVWHKSA-N
• XLogP: 8.65
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.78
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 90385506) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4CCC5C4)c4c3C3CCC3C4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is CGNXOJOFQNYBOX-SMFYVWHKSA-N. The full InChI is InChI=1S/C46H55BN4O5/c1-24(2)41(50-44(53)54-7)43(52)51-20-8-9-37(51)42-48-35-19-13-26(23-36(35)49-42)30-15-16-31(33-22-25-12-14-29(25)40(30)33)32-17-18-34(39-28-11-10-27(21-28)38(32)39)47-55-45(3,4)46(5,6)56-47/h13,15-19,23-25,27-29,37,41H,8-12,14,20-22H2,1-7H3,(H,48,49)(H,50,53)/t25?,27?,28?,29?,37-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 754.78 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 90385506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).