methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C29H40BN3O5 — CID 159122123

About methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 159122123) has the molecular formula C29H40BN3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
• PubChem CID: 159122123
• Molecular Formula: C29H40BN3O5
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.31
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)C
• InChI: InChI=1S/C29H40BN3O5/c1-17(2)24(32-27(35)36-7)26(34)33-22-13-10-19(14-22)25(33)23-15-20(16-31-23)18-8-11-21(12-9-18)30-37-28(3,4)29(5,6)38-30/h8-9,11-12,16-17,19,22,24-25H,10,13-15H2,1-7H3,(H,32,35)/t19-,22+,24-,25-/m0/s1
• InChIKey: QZQCIEXPVOFCEI-UOYQKJQJSA-N
• XLogP: 3.93
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
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-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 159122123) is methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The InChIKey is QZQCIEXPVOFCEI-UOYQKJQJSA-N. The full InChI is InChI=1S/C29H40BN3O5/c1-17(2)24(32-27(35)36-7)26(34)33-22-13-10-19(14-22)25(33)23-15-20(16-31-23)18-8-11-21(12-9-18)30-37-28(3,4)29(5,6)38-30/h8-9,11-12,16-17,19,22,24-25H,10,13-15H2,1-7H3,(H,32,35)/t19-,22+,24-,25-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 521.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 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-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 159122123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).