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

C34H50N4O4 — CID 11721193

IUPAC8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)N1C(=O)N(CC2CCCO2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C34H50N4O4/c1-23(2)38-32(41)37(21-28-12-9-15-42-28)31(40)34(38)16-26-13-14-27(17-34)36(26)20-25-19-35(30(39)18-33(3,4)5)22-29(25)24-10-7-6-8-11-24/h6-8,10-11,23,25-29H,9,12-22H2,1-5H3/t25-,26?,27?,28?,29-,34?/m1/s1
InChIKeyKYJZFMQJABXTCP-NWNPMWFZSA-N
MW578.80 g/mol
LogP4.88
Rot. Bonds7

About 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (PubChem CID 11721193) has the molecular formula C34H50N4O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-2-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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
PubChem CID11721193
Molecular FormulaC34H50N4O4
Molecular Weight578.80 g/mol
Exact Mass578.38
IUPAC Name8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)N1C(=O)N(CC2CCCO2)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C34H50N4O4/c1-23(2)38-32(41)37(21-28-12-9-15-42-28)31(40)34(38)16-26-13-14-27(17-34)36(26)20-25-19-35(30(39)18-33(3,4)5)22-29(25)24-10-7-6-8-11-24/h6-8,10-11,23,25-29H,9,12-22H2,1-5H3/t25-,26?,27?,28?,29-,34?/m1/s1
InChIKeyKYJZFMQJABXTCP-NWNPMWFZSA-N
XLogP4.88
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.80
LogP ≤ 54.88
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'-(oxolan-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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (CID 11721193) is 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-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'-(oxolan-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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is CC(C)N1C(=O)N(CC2CCCO2)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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is KYJZFMQJABXTCP-NWNPMWFZSA-N. The full InChI is InChI=1S/C34H50N4O4/c1-23(2)38-32(41)37(21-28-12-9-15-42-28)31(40)34(38)16-26-13-14-27(17-34)36(26)20-25-19-35(30(39)18-33(3,4)5)22-29(25)24-10-7-6-8-11-24/h6-8,10-11,23,25-29H,9,12-22H2,1-5H3/t25-,26?,27?,28?,29-,34?/m1/s1.
What are the key properties of 8-[[(3S,4S)-1-(3,3-dimethylbutanoyl)-4-phenylpyrrolidin-3-yl]methyl]-3'-(oxolan-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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 578.80 g/mol, XLogP of 4.88, 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'-(oxolan-2-ylmethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 11721193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).