(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

C26H34N4O4 — CID 125430152

IUPAC(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
SMILESO=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccco1
InChIInChI=1S/C26H34N4O4/c31-23(9-8-21-25(32)30(26(33)27-21)16-20-6-4-12-34-20)29-11-3-5-17-13-18-14-19(24(17)29)15-28-10-2-1-7-22(18)28/h4,6,12-13,18-19,21-22,24H,1-3,5,7-11,14-16H2,(H,27,33)/t18-,19-,21-,22+,24-/m0/s1
InChIKeyBEILBSAWGXUBLA-RLEHGOAJSA-N
MW466.58 g/mol
LogP2.90
Rot. Bonds5

About (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

(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 (PubChem CID 125430152) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125430152
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(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
SMILESO=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccco1
InChIInChI=1S/C26H34N4O4/c31-23(9-8-21-25(32)30(26(33)27-21)16-20-6-4-12-34-20)29-11-3-5-17-13-18-14-19(24(17)29)15-28-10-2-1-7-22(18)28/h4,6,12-13,18-19,21-22,24H,1-3,5,7-11,14-16H2,(H,27,33)/t18-,19-,21-,22+,24-/m0/s1
InChIKeyBEILBSAWGXUBLA-RLEHGOAJSA-N
XLogP2.90
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[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
(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
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
5-[2-[(1R,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 135639766
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-isoindol-1-one
CID 146034854
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccco1.
What is the InChIKey of (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?
The InChIKey is BEILBSAWGXUBLA-RLEHGOAJSA-N. The full InChI is InChI=1S/C26H34N4O4/c31-23(9-8-21-25(32)30(26(33)27-21)16-20-6-4-12-34-20)29-11-3-5-17-13-18-14-19(24(17)29)15-28-10-2-1-7-22(18)28/h4,6,12-13,18-19,21-22,24H,1-3,5,7-11,14-16H2,(H,27,33)/t18-,19-,21-,22+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.58 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125430152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).