2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid

C34H36N2O5 — CID 122188928

IUPAC2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
SMILESO=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc(-c5ccccc5)cc4)cc1)(C3)C2
InChIInChI=1S/C34H36N2O5/c37-31(38)18-30-27-16-22-17-28(30)21-34(19-22,20-27)41-29-12-10-26(11-13-29)33(40)36-15-14-35-32(39)25-8-6-24(7-9-25)23-4-2-1-3-5-23/h1-13,22,27-28,30H,14-21H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyHDBLIXDLHGSTFE-UHFFFAOYSA-N
MW552.67 g/mol
LogP5.56
Rot. Bonds10

About 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid

2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid (PubChem CID 122188928) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
PubChem CID122188928
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
SMILESO=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc(-c5ccccc5)cc4)cc1)(C3)C2
InChIInChI=1S/C34H36N2O5/c37-31(38)18-30-27-16-22-17-28(30)21-34(19-22,20-27)41-29-12-10-26(11-13-29)33(40)36-15-14-35-32(39)25-8-6-24(7-9-25)23-4-2-1-3-5-23/h1-13,22,27-28,30H,14-21H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyHDBLIXDLHGSTFE-UHFFFAOYSA-N
XLogP5.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
The IUPAC name of 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid (CID 122188928) is 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
The canonical SMILES for 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid is O=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc(-c5ccccc5)cc4)cc1)(C3)C2.
What is the InChIKey of 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
The InChIKey is HDBLIXDLHGSTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c37-31(38)18-30-27-16-22-17-28(30)21-34(19-22,20-27)41-29-12-10-26(11-13-29)33(40)36-15-14-35-32(39)25-8-6-24(7-9-25)23-4-2-1-3-5-23/h1-13,22,27-28,30H,14-21H2,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid has a molecular weight of 552.67 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-[(4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid is sourced from PubChem (CID 122188928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).