[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid

C23H25BrN4O3 — CID 66786438

IUPAC[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C23H25BrN4O3/c24-17-9-7-15(8-10-17)12-18(25-23(30)31)13-21(29)28-11-3-4-16(14-28)22-26-19-5-1-2-6-20(19)27-22/h1-2,5-10,16,18,25H,3-4,11-14H2,(H,26,27)(H,30,31)/t16-,18-/m1/s1
InChIKeyISKBWOJTPXMYOO-SJLPKXTDSA-N
MW485.38 g/mol
LogP4.30
Rot. Bonds6

About [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid

[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786438) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid
PubChem CID66786438
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Name[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C23H25BrN4O3/c24-17-9-7-15(8-10-17)12-18(25-23(30)31)13-21(29)28-11-3-4-16(14-28)22-26-19-5-1-2-6-20(19)27-22/h1-2,5-10,16,18,25H,3-4,11-14H2,(H,26,27)(H,30,31)/t16-,18-/m1/s1
InChIKeyISKBWOJTPXMYOO-SJLPKXTDSA-N
XLogP4.30
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid (CID 66786438) is [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.
What is the InChIKey of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid?
The InChIKey is ISKBWOJTPXMYOO-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c24-17-9-7-15(8-10-17)12-18(25-23(30)31)13-21(29)28-11-3-4-16(14-28)22-26-19-5-1-2-6-20(19)27-22/h1-2,5-10,16,18,25H,3-4,11-14H2,(H,26,27)(H,30,31)/t16-,18-/m1/s1.
What are the key properties of [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid?
[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid has a molecular weight of 485.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).