(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione

C29H38N4O3 — CID 126417977

IUPAC(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
SMILESO=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C29H38N4O3/c34-26(12-11-24-28(35)33(29(36)30-24)16-13-20-7-2-1-3-8-20)32-15-6-9-21-17-22-18-23(27(21)32)19-31-14-5-4-10-25(22)31/h1-3,7-8,17,22-25,27H,4-6,9-16,18-19H2,(H,30,36)/t22-,23-,24+,25+,27+/m0/s1
InChIKeyHTNWKCNDUPIRQK-JALMGQTISA-N
MW490.65 g/mol
LogP3.35
Rot. Bonds6

About (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione

(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 126417977) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID126417977
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
SMILESO=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C29H38N4O3/c34-26(12-11-24-28(35)33(29(36)30-24)16-13-20-7-2-1-3-8-20)32-15-6-9-21-17-22-18-23(27(21)32)19-31-14-5-4-10-25(22)31/h1-3,7-8,17,22-25,27H,4-6,9-16,18-19H2,(H,30,36)/t22-,23-,24+,25+,27+/m0/s1
InChIKeyHTNWKCNDUPIRQK-JALMGQTISA-N
XLogP3.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione with MolForge

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Related Compounds

(5S)-5-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
CID 125429510
(5S)-5-[3-[(1S,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
CID 125430742
(5S)-5-[3-[(1S,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(furan-2-ylmethyl)imidazolidine-2,4-dione
CID 125430152
5-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-phenylimidazolidine-2,4-dione
CID 122169646
(5S)-5-[2-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 171157879
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 146034854
2-[3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 126418142
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 146032434
2-[3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137058805
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione (CID 126417977) is (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione is O=C1N[C@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1.
What is the InChIKey of (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is HTNWKCNDUPIRQK-JALMGQTISA-N. The full InChI is InChI=1S/C29H38N4O3/c34-26(12-11-24-28(35)33(29(36)30-24)16-13-20-7-2-1-3-8-20)32-15-6-9-21-17-22-18-23(27(21)32)19-31-14-5-4-10-25(22)31/h1-3,7-8,17,22-25,27H,4-6,9-16,18-19H2,(H,30,36)/t22-,23-,24+,25+,27+/m0/s1.
What are the key properties of (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione?
(5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 490.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 126417977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).