(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

C28H36N4O4 — CID 171157879

IUPAC(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
SMILESCOc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=CC4CC(CN5CCCCC45)C32)C1=O
InChIInChI=1S/C28H36N4O4/c1-36-24-10-3-2-7-19(24)17-32-27(34)22(29-28(32)35)15-25(33)31-12-6-8-18-13-20-14-21(26(18)31)16-30-11-5-4-9-23(20)30/h2-3,7,10,13,20-23,26H,4-6,8-9,11-12,14-17H2,1H3,(H,29,35)/t20?,21?,22-,23?,26?/m0/s1
InChIKeyZIEKDMFODVATIT-COGINZHSSA-N
MW492.62 g/mol
LogP2.93
Rot. Bonds5

About (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

(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 (PubChem CID 171157879) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171157879
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(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
SMILESCOc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=CC4CC(CN5CCCCC45)C32)C1=O
InChIInChI=1S/C28H36N4O4/c1-36-24-10-3-2-7-19(24)17-32-27(34)22(29-28(32)35)15-25(33)31-12-6-8-18-13-20-14-21(26(18)31)16-30-11-5-4-9-23(20)30/h2-3,7,10,13,20-23,26H,4-6,8-9,11-12,14-17H2,1H3,(H,29,35)/t20?,21?,22-,23?,26?/m0/s1
InChIKeyZIEKDMFODVATIT-COGINZHSSA-N
XLogP2.93
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.93
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'}

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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
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
(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
(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
3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
CID 124939207
(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
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
(5R)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 124863296
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 91636915

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=CC4CC(CN5CCCCC45)C32)C1=O.
What is the InChIKey of (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?
The InChIKey is ZIEKDMFODVATIT-COGINZHSSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-36-24-10-3-2-7-19(24)17-32-27(34)22(29-28(32)35)15-25(33)31-12-6-8-18-13-20-14-21(26(18)31)16-30-11-5-4-9-23(20)30/h2-3,7,10,13,20-23,26H,4-6,8-9,11-12,14-17H2,1H3,(H,29,35)/t20?,21?,22-,23?,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.62 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171157879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).