ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C30H41BN4O5 — CID 144891117

IUPACethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC.COC(=O)NC(C(=O)N1C(C)CCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C28H35BN4O5.C2H6/c1-17-12-15-22(33(17)25(34)23(32-26(35)36-6)18-10-8-7-9-11-18)24-30-20-14-13-19(16-21(20)31-24)29-37-27(2,3)28(4,5)38-29;1-2/h7-11,13-14,16-17,22-23H,12,15H2,1-6H3,(H,30,31)(H,32,35);1-2H3
InChIKeyCLHTTXDFVZCFTM-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.04
Rot. Bonds5

About ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 144891117) has the molecular formula C30H41BN4O5 and a molecular weight of 548.49 g/mol. Its IUPAC name is ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID144891117
Molecular FormulaC30H41BN4O5
Molecular Weight548.49 g/mol
Exact Mass548.32
IUPAC Nameethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC.COC(=O)NC(C(=O)N1C(C)CCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C28H35BN4O5.C2H6/c1-17-12-15-22(33(17)25(34)23(32-26(35)36-6)18-10-8-7-9-11-18)24-30-20-14-13-19(16-21(20)31-24)29-37-27(2,3)28(4,5)38-29;1-2/h7-11,13-14,16-17,22-23H,12,15H2,1-6H3,(H,30,31)(H,32,35);1-2H3
InChIKeyCLHTTXDFVZCFTM-UHFFFAOYSA-N
XLogP5.04
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

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
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 90137472
tert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 145154603
methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate
CID 78002094
methyl N-[(1R)-2-[(2R,5R)-2-[6-[(E)-4-[2-[(2R,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]but-2-enyl]-1H-benzimidazol-2-yl]-5-phenylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46869890
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90201929
methyl N-[3-methyl-1-oxo-1-[8-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
CID 77473891
methyl N-[(1R)-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 52950444
ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane
CID 144594053
[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
CID 71236180
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,5-dihydropyrrol-1-yl]butan-2-yl]carbamate
CID 144971100
methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate
CID 161011391

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 144891117) is ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC.COC(=O)NC(C(=O)N1C(C)CCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)c1ccccc1.
What is the InChIKey of ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is CLHTTXDFVZCFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BN4O5.C2H6/c1-17-12-15-22(33(17)25(34)23(32-26(35)36-6)18-10-8-7-9-11-18)24-30-20-14-13-19(16-21(20)31-24)29-37-27(2,3)28(4,5)38-29;1-2/h7-11,13-14,16-17,22-23H,12,15H2,1-6H3,(H,30,31)(H,32,35);1-2H3.
What are the key properties of ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 548.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[2-[2-methyl-5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 144891117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).