[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate

C32H31N5O4 — CID 11330285

IUPAC[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate
SMILESCC(=O)OC1C2CC3CC1CC(C(=O)Nc1ccc(-c4nc5ccc(C(=O)Nc6ccccn6)cc5[nH]4)cc1)(C3)C2
InChIInChI=1S/C32H31N5O4/c1-18(38)41-28-22-12-19-13-23(28)17-32(15-19,16-22)31(40)34-24-8-5-20(6-9-24)29-35-25-10-7-21(14-26(25)36-29)30(39)37-27-4-2-3-11-33-27/h2-11,14,19,22-23,28H,12-13,15-17H2,1H3,(H,34,40)(H,35,36)(H,33,37,39)
InChIKeyKWKUYLHJEAXHRB-UHFFFAOYSA-N
MW549.63 g/mol
LogP5.57
Rot. Bonds6

About [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate

[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate (PubChem CID 11330285) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate.

Molecular Properties

Compound Name[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate
PubChem CID11330285
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate
SMILESCC(=O)OC1C2CC3CC1CC(C(=O)Nc1ccc(-c4nc5ccc(C(=O)Nc6ccccn6)cc5[nH]4)cc1)(C3)C2
InChIInChI=1S/C32H31N5O4/c1-18(38)41-28-22-12-19-13-23(28)17-32(15-19,16-22)31(40)34-24-8-5-20(6-9-24)29-35-25-10-7-21(14-26(25)36-29)30(39)37-27-4-2-3-11-33-27/h2-11,14,19,22-23,28H,12-13,15-17H2,1H3,(H,34,40)(H,35,36)(H,33,37,39)
InChIKeyKWKUYLHJEAXHRB-UHFFFAOYSA-N
XLogP5.57
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate?
The IUPAC name of [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate (CID 11330285) is [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate.
What is the SMILES notation for [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate?
The canonical SMILES for [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate is CC(=O)OC1C2CC3CC1CC(C(=O)Nc1ccc(-c4nc5ccc(C(=O)Nc6ccccn6)cc5[nH]4)cc1)(C3)C2.
What is the InChIKey of [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate?
The InChIKey is KWKUYLHJEAXHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-18(38)41-28-22-12-19-13-23(28)17-32(15-19,16-22)31(40)34-24-8-5-20(6-9-24)29-35-25-10-7-21(14-26(25)36-29)30(39)37-27-4-2-3-11-33-27/h2-11,14,19,22-23,28H,12-13,15-17H2,1H3,(H,34,40)(H,35,36)(H,33,37,39).
What are the key properties of [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate?
[5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate has a molecular weight of 549.63 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-adamantyl] acetate is sourced from PubChem (CID 11330285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).