tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate

C29H38BN3O4 — CID 123242609

IUPACtert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3[nH]2)CCCC1
InChIInChI=1S/C29H38BN3O4/c1-26(2,3)35-25(34)33-29(16-8-9-17-29)24-31-22-15-12-20(18-23(22)32-24)19-10-13-21(14-11-19)30-36-27(4,5)28(6,7)37-30/h10-15,18H,8-9,16-17H2,1-7H3,(H,31,32)(H,33,34)
InChIKeyDTKWCTSWMNVKCB-UHFFFAOYSA-N
MW503.45 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate

tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate (PubChem CID 123242609) has the molecular formula C29H38BN3O4 and a molecular weight of 503.45 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
PubChem CID123242609
Molecular FormulaC29H38BN3O4
Molecular Weight503.45 g/mol
Exact Mass503.30
IUPAC Nametert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3[nH]2)CCCC1
InChIInChI=1S/C29H38BN3O4/c1-26(2,3)35-25(34)33-29(16-8-9-17-29)24-31-22-15-12-20(18-23(22)32-24)19-10-13-21(14-11-19)30-36-27(4,5)28(6,7)37-30/h10-15,18H,8-9,16-17H2,1-7H3,(H,31,32)(H,33,34)
InChIKeyDTKWCTSWMNVKCB-UHFFFAOYSA-N
XLogP5.82
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate (CID 123242609) is tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3[nH]2)CCCC1.
What is the InChIKey of tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?
The InChIKey is DTKWCTSWMNVKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BN3O4/c1-26(2,3)35-25(34)33-29(16-8-9-17-29)24-31-22-15-12-20(18-23(22)32-24)19-10-13-21(14-11-19)30-36-27(4,5)28(6,7)37-30/h10-15,18H,8-9,16-17H2,1-7H3,(H,31,32)(H,33,34).
What are the key properties of tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate?
tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate has a molecular weight of 503.45 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate is sourced from PubChem (CID 123242609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).