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

C35H52N4O4 — CID 11512697

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-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'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (PubChem CID 11512697) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
• PubChem CID: 11512697
• Molecular Formula: C35H52N4O4
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.40
• IUPAC Name: 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
• SMILES: CC(C)N1C(=O)N(CC2CCCCO2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
• InChI: InChI=1S/C35H52N4O4/c1-24(2)39-33(42)38(22-29-13-9-10-16-43-29)32(41)35(39)17-27-14-15-28(18-35)37(27)21-26-20-36(31(40)19-34(3,4)5)23-30(26)25-11-7-6-8-12-25/h6-8,11-12,24,26-30H,9-10,13-23H2,1-5H3/t26-,27?,28?,29?,30-,35?/m1/s1
• InChIKey: FAZWXGWIZQQWIP-QFFOIXBESA-N
• XLogP: 5.27
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-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'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (CID 11512697) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-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'-(oxan-2-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'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is CC(C)N1C(=O)N(CC2CCCCO2)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'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?

The InChIKey is FAZWXGWIZQQWIP-QFFOIXBESA-N. The full InChI is InChI=1S/C35H52N4O4/c1-24(2)39-33(42)38(22-29-13-9-10-16-43-29)32(41)35(39)17-27-14-15-28(18-35)37(27)21-26-20-36(31(40)19-34(3,4)5)23-30(26)25-11-7-6-8-12-25/h6-8,11-12,24,26-30H,9-10,13-23H2,1-5H3/t26-,27?,28?,29?,30-,35?/m1/s1.

What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxan-2-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'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 592.83 g/mol, XLogP of 5.27, 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'-(oxan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 11512697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).