(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate

C17H20NO4- — CID 2228472

IUPAC(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C17H21NO4/c1-7(2)5-12(17(21)22)18-15(19)13-8-3-4-9(11-6-10(8)11)14(13)16(18)20/h3-4,7-14H,5-6H2,1-2H3,(H,21,22)/p-1/t8-,9+,10+,11-,12-,13-,14+/m0/s1
InChIKeyIKLHAPIXQITRCX-VTGSTKBOSA-M
MW302.35 g/mol
LogP0.20
Rot. Bonds4

About (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate

(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate (PubChem CID 2228472) has the molecular formula C17H20NO4- and a molecular weight of 302.35 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
PubChem CID2228472
Molecular FormulaC17H20NO4-
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O
InChIInChI=1S/C17H21NO4/c1-7(2)5-12(17(21)22)18-15(19)13-8-3-4-9(11-6-10(8)11)14(13)16(18)20/h3-4,7-14H,5-6H2,1-2H3,(H,21,22)/p-1/t8-,9+,10+,11-,12-,13-,14+/m0/s1
InChIKeyIKLHAPIXQITRCX-VTGSTKBOSA-M
XLogP0.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate with MolForge

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Related Compounds

(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
(2R)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99984139
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 98146252
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
CID 99941926
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
CID 3297141
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98137740
(1S,2S,6R,7S,8S,10R)-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714851
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645997
(2S)-N-benzyl-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98278836
(2R)-N-benzyl-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124718458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate (CID 2228472) is (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate?
The InChIKey is IKLHAPIXQITRCX-VTGSTKBOSA-M. The full InChI is InChI=1S/C17H21NO4/c1-7(2)5-12(17(21)22)18-15(19)13-8-3-4-9(11-6-10(8)11)14(13)16(18)20/h3-4,7-14H,5-6H2,1-2H3,(H,21,22)/p-1/t8-,9+,10+,11-,12-,13-,14+/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate?
(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate has a molecular weight of 302.35 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate is sourced from PubChem (CID 2228472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).