2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid

C32H34N2O5 — CID 122188927

IUPAC2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
SMILESO=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc5ccccc5c4)cc1)(C3)C2
InChIInChI=1S/C32H34N2O5/c35-29(36)16-28-25-13-20-14-26(28)19-32(17-20,18-25)39-27-9-7-22(8-10-27)30(37)33-11-12-34-31(38)24-6-5-21-3-1-2-4-23(21)15-24/h1-10,15,20,25-26,28H,11-14,16-19H2,(H,33,37)(H,34,38)(H,35,36)
InChIKeyVQKUNGNAWOVCCL-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.05
Rot. Bonds9

About 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid

2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid (PubChem CID 122188927) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
PubChem CID122188927
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
SMILESO=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc5ccccc5c4)cc1)(C3)C2
InChIInChI=1S/C32H34N2O5/c35-29(36)16-28-25-13-20-14-26(28)19-32(17-20,18-25)39-27-9-7-22(8-10-27)30(37)33-11-12-34-31(38)24-6-5-21-3-1-2-4-23(21)15-24/h1-10,15,20,25-26,28H,11-14,16-19H2,(H,33,37)(H,34,38)(H,35,36)
InChIKeyVQKUNGNAWOVCCL-UHFFFAOYSA-N
XLogP5.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.05
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-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
The IUPAC name of 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid (CID 122188927) is 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
The canonical SMILES for 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid is O=C(O)CC1C2CC3CC1CC(Oc1ccc(C(=O)NCCNC(=O)c4ccc5ccccc5c4)cc1)(C3)C2.
What is the InChIKey of 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
The InChIKey is VQKUNGNAWOVCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c35-29(36)16-28-25-13-20-14-26(28)19-32(17-20,18-25)39-27-9-7-22(8-10-27)30(37)33-11-12-34-31(38)24-6-5-21-3-1-2-4-23(21)15-24/h1-10,15,20,25-26,28H,11-14,16-19H2,(H,33,37)(H,34,38)(H,35,36).
What are the key properties of 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid?
2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid has a molecular weight of 526.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid is sourced from PubChem (CID 122188927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).