tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate

C27H33BrN4O3 — CID 66791479

IUPACtert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C27H33BrN4O3/c1-27(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/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)/t19-,21-/m1/s1
InChIKeyRNSGCILJXWLQHI-TZIWHRDSSA-N
MW541.49 g/mol
LogP5.56
Rot. Bonds6

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]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 66791479) has the molecular formula C27H33BrN4O3 and a molecular weight of 541.49 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.

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
PubChem CID66791479
Molecular FormulaC27H33BrN4O3
Molecular Weight541.49 g/mol
Exact Mass540.17
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C27H33BrN4O3/c1-27(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/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)/t19-,21-/m1/s1
InChIKeyRNSGCILJXWLQHI-TZIWHRDSSA-N
XLogP5.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 66791479) is tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate.
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?
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 is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.
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?
The InChIKey is RNSGCILJXWLQHI-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H33BrN4O3/c1-27(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/h4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31)/t19-,21-/m1/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]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 541.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 66791479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).