2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione

C32H34N4O3 — CID 59518860

IUPAC2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESCC(C)(C)[C@@H](NCC(O)CN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C32H34N4O3/c1-32(2,3)28(33-18-24(37)20-36-30(38)25-16-10-11-17-26(25)31(36)39)29-34-27(23-14-8-5-9-15-23)21-35(29)19-22-12-6-4-7-13-22/h4-17,21,24,28,33,37H,18-20H2,1-3H3/t24?,28-/m0/s1
InChIKeyJTHDUROPMSBOKE-AZKKKJBWSA-N
MW522.65 g/mol
LogP4.93
Rot. Bonds9

About 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione

2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 59518860) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID59518860
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESCC(C)(C)[C@@H](NCC(O)CN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C32H34N4O3/c1-32(2,3)28(33-18-24(37)20-36-30(38)25-16-10-11-17-26(25)31(36)39)29-34-27(23-14-8-5-9-15-23)21-35(29)19-22-12-6-4-7-13-22/h4-17,21,24,28,33,37H,18-20H2,1-3H3/t24?,28-/m0/s1
InChIKeyJTHDUROPMSBOKE-AZKKKJBWSA-N
XLogP4.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione (CID 59518860) is 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione is CC(C)(C)[C@@H](NCC(O)CN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cn1Cc1ccccc1.
What is the InChIKey of 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is JTHDUROPMSBOKE-AZKKKJBWSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-32(2,3)28(33-18-24(37)20-36-30(38)25-16-10-11-17-26(25)31(36)39)29-34-27(23-14-8-5-9-15-23)21-35(29)19-22-12-6-4-7-13-22/h4-17,21,24,28,33,37H,18-20H2,1-3H3/t24?,28-/m0/s1.
What are the key properties of 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 522.65 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 59518860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).