tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid

C66H78BBrN8O8 — CID 160982911

IUPACtert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.OB(O)c1ccccc1
InChIInChI=1S/C33H38N4O3.C27H33BrN4O3.C6H7BO2/c1-33(2,3)40-32(39)34-27(20-23-15-17-25(18-16-23)24-10-5-4-6-11-24)21-30(38)37-19-9-12-26(22-37)31-35-28-13-7-8-14-29(28)36-31;1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25;8-7(9)6-4-2-1-3-5-6/h4-8,10-11,13-18,26-27H,9,12,19-22H2,1-3H3,(H,34,39)(H,35,36);4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31);1-5,8-9H/t26-,27-;19-,21-;/m11./s1
InChIKeySZTCFSDTZFLRJT-OZQXUQGLSA-N
MW1202.11 g/mol
LogP11.39
Rot. Bonds14

About tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid

tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid (PubChem CID 160982911) has the molecular formula C66H78BBrN8O8 and a molecular weight of 1202.11 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
PubChem CID160982911
Molecular FormulaC66H78BBrN8O8
Molecular Weight1202.11 g/mol
Exact Mass1200.52
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.OB(O)c1ccccc1
InChIInChI=1S/C33H38N4O3.C27H33BrN4O3.C6H7BO2/c1-33(2,3)40-32(39)34-27(20-23-15-17-25(18-16-23)24-10-5-4-6-11-24)21-30(38)37-19-9-12-26(22-37)31-35-28-13-7-8-14-29(28)36-31;1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25;8-7(9)6-4-2-1-3-5-6/h4-8,10-11,13-18,26-27H,9,12,19-22H2,1-3H3,(H,34,39)(H,35,36);4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31);1-5,8-9H/t26-,27-;19-,21-;/m11./s1
InChIKeySZTCFSDTZFLRJT-OZQXUQGLSA-N
XLogP11.39
TPSA215.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.11
LogP ≤ 511.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid with MolForge

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Related Compounds

tert-Butyl (R)-1-(4-bromophenyl)-4-((R)-3-(1-(2-fluoroethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-4-oxobutan-2-ylcarbamate
CID 66791847
tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 77191094
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348777
[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]-tert-butylcarbamic acid
CID 66784749
[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid
CID 66786438
tert-butyl (R)-4-((R)-3-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-1-(4-bromophenyl)-4-oxobutan-2-ylcarbamate
CID 66791479
tert-butyl (R)-1-(4-bromophenyl)-4-((R)-3-(1-(3-methoxypropyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-4-oxobutan-2-ylcarbamate
CID 66791560
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791561
tert-butyl (R)-4-((R)-3-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-1-(biphenyl-4-yl)-4-oxobutan-2-ylcarbamate
CID 66791724
[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67530039
[(2S)-1-[(2S)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67530040
tert-butyl N-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate
CID 77190867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid (CID 160982911) is tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.OB(O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
The InChIKey is SZTCFSDTZFLRJT-OZQXUQGLSA-N. The full InChI is InChI=1S/C33H38N4O3.C27H33BrN4O3.C6H7BO2/c1-33(2,3)40-32(39)34-27(20-23-15-17-25(18-16-23)24-10-5-4-6-11-24)21-30(38)37-19-9-12-26(22-37)31-35-28-13-7-8-14-29(28)36-31;1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25;8-7(9)6-4-2-1-3-5-6/h4-8,10-11,13-18,26-27H,9,12,19-22H2,1-3H3,(H,34,39)(H,35,36);4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31);1-5,8-9H/t26-,27-;19-,21-;/m11./s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid?
tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid has a molecular weight of 1202.11 g/mol, XLogP of 11.39, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamate;phenylboronic acid is sourced from PubChem (CID 160982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).