(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

C28H36N4O3 — CID 125429510

IUPAC(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
SMILESO=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H36N4O3/c33-25(17-23-27(34)32(28(35)29-23)14-11-19-7-2-1-3-8-19)31-13-6-9-20-15-21-16-22(26(20)31)18-30-12-5-4-10-24(21)30/h1-3,7-8,15,21-24,26H,4-6,9-14,16-18H2,(H,29,35)/t21-,22-,23-,24+,26+/m0/s1
InChIKeyBHORTAWNBDQEHD-IIDPJMFPSA-N
MW476.62 g/mol
LogP2.96
Rot. Bonds5

About (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

(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 (PubChem CID 125429510) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125429510
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(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
SMILESO=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H36N4O3/c33-25(17-23-27(34)32(28(35)29-23)14-11-19-7-2-1-3-8-19)31-13-6-9-20-15-21-16-22(26(20)31)18-30-12-5-4-10-24(21)30/h1-3,7-8,15,21-24,26H,4-6,9-14,16-18H2,(H,29,35)/t21-,22-,23-,24+,26+/m0/s1
InChIKeyBHORTAWNBDQEHD-IIDPJMFPSA-N
XLogP2.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.96
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BHORTAWNBDQEHD-IIDPJMFPSA-N. The full InChI is InChI=1S/C28H36N4O3/c33-25(17-23-27(34)32(28(35)29-23)14-11-19-7-2-1-3-8-19)31-13-6-9-20-15-21-16-22(26(20)31)18-30-12-5-4-10-24(21)30/h1-3,7-8,15,21-24,26H,4-6,9-14,16-18H2,(H,29,35)/t21-,22-,23-,24+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.62 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125429510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).