3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid

C27H29N3O3 — CID 67352536

IUPAC3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C27H29N3O3/c31-25(32)12-23(20-4-2-1-3-5-20)30-16-28-22-7-6-21(11-24(22)30)29-26(33)27-13-17-8-18(14-27)10-19(9-17)15-27/h1-7,11,16-19,23H,8-10,12-15H2,(H,29,33)(H,31,32)
InChIKeyVANXIFSCMNKVJN-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.26
Rot. Bonds6

About 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67352536) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67352536
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIInChI=1S/C27H29N3O3/c31-25(32)12-23(20-4-2-1-3-5-20)30-16-28-22-7-6-21(11-24(22)30)29-26(33)27-13-17-8-18(14-27)10-19(9-17)15-27/h1-7,11,16-19,23H,8-10,12-15H2,(H,29,33)(H,31,32)
InChIKeyVANXIFSCMNKVJN-UHFFFAOYSA-N
XLogP5.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid (CID 67352536) is 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21.
What is the InChIKey of 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is VANXIFSCMNKVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-25(32)12-23(20-4-2-1-3-5-20)30-16-28-22-7-6-21(11-24(22)30)29-26(33)27-13-17-8-18(14-27)10-19(9-17)15-27/h1-7,11,16-19,23H,8-10,12-15H2,(H,29,33)(H,31,32).
What are the key properties of 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67352536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).