methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate

C33H35BN4O5 — CID 144971091

About methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate (PubChem CID 144971091) has the molecular formula C33H35BN4O5 and a molecular weight of 578.48 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
• PubChem CID: 144971091
• Molecular Formula: C33H35BN4O5
• Molecular Weight: 578.48 g/mol
• Exact Mass: 578.27
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CC=CC1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C33H35BN4O5/c1-32(2)33(3,4)43-34(42-32)24-16-13-21(14-17-24)23-15-18-25-26(20-23)36-29(35-25)27-12-9-19-38(27)30(39)28(37-31(40)41-5)22-10-7-6-8-11-22/h6-18,20,27-28H,19H2,1-5H3,(H,35,36)(H,37,40)/t27?,28-/m1/s1
• InChIKey: LCKFPVUYMRQORY-PLYLYKGUSA-N
• XLogP: 5.07
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate (CID 144971091) is methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CC=CC1c1nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

The InChIKey is LCKFPVUYMRQORY-PLYLYKGUSA-N. The full InChI is InChI=1S/C33H35BN4O5/c1-32(2)33(3,4)43-34(42-32)24-16-13-21(14-17-24)23-15-18-25-26(20-23)36-29(35-25)27-12-9-19-38(27)30(39)28(37-31(40)41-5)22-10-7-6-8-11-22/h6-18,20,27-28H,19H2,1-5H3,(H,35,36)(H,37,40)/t27?,28-/m1/s1.

What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate?

methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate has a molecular weight of 578.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]ethyl]carbamate is sourced from PubChem (CID 144971091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).