8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

C33H48N4O4 — CID 11699732

IUPAC8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)N1C(=O)N(CC2COC2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C33H48N4O4/c1-22(2)37-31(40)36(16-23-20-41-21-23)30(39)33(37)13-26-11-12-27(14-33)35(26)18-25-17-34(29(38)15-32(3,4)5)19-28(25)24-9-7-6-8-10-24/h6-10,22-23,25-28H,11-21H2,1-5H3/t25-,26?,27?,28-,33?/m1/s1
InChIKeyKUBITWZBQCXQIX-RCKLXLOHSA-N
MW564.77 g/mol
LogP4.35
Rot. Bonds7

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (PubChem CID 11699732) has the molecular formula C33H48N4O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
PubChem CID11699732
Molecular FormulaC33H48N4O4
Molecular Weight564.77 g/mol
Exact Mass564.37
IUPAC Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)N1C(=O)N(CC2COC2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C33H48N4O4/c1-22(2)37-31(40)36(16-23-20-41-21-23)30(39)33(37)13-26-11-12-27(14-33)35(26)18-25-17-34(29(38)15-32(3,4)5)19-28(25)24-9-7-6-8-10-24/h6-10,22-23,25-28H,11-21H2,1-5H3/t25-,26?,27?,28-,33?/m1/s1
InChIKeyKUBITWZBQCXQIX-RCKLXLOHSA-N
XLogP4.35
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (CID 11699732) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is CC(C)N1C(=O)N(CC2COC2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1.
What is the InChIKey of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is KUBITWZBQCXQIX-RCKLXLOHSA-N. The full InChI is InChI=1S/C33H48N4O4/c1-22(2)37-31(40)36(16-23-20-41-21-23)30(39)33(37)13-26-11-12-27(14-33)35(26)18-25-17-34(29(38)15-32(3,4)5)19-28(25)24-9-7-6-8-10-24/h6-10,22-23,25-28H,11-21H2,1-5H3/t25-,26?,27?,28-,33?/m1/s1.
What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 564.77 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxetan-3-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 11699732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).