ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

C19H22N2O5S2 — CID 124764040

IUPACethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2C1(C)C
InChIInChI=1S/C19H22N2O5S2/c1-4-26-9(22)6-21-16(23)10-7-5-8(11(10)17(21)24)13-12(7)19(2,3)14-15(27-13)20-18(25)28-14/h7-8,10-13H,4-6H2,1-3H3,(H,20,25)/t7-,8+,10-,11+,12-,13-/m0/s1
InChIKeyIQJBRHZBQAQOMB-VNRLQFKDSA-N
MW422.53 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate

ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (PubChem CID 124764040) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
PubChem CID124764040
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Nameethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2C1(C)C
InChIInChI=1S/C19H22N2O5S2/c1-4-26-9(22)6-21-16(23)10-7-5-8(11(10)17(21)24)13-12(7)19(2,3)14-15(27-13)20-18(25)28-14/h7-8,10-13H,4-6H2,1-3H3,(H,20,25)/t7-,8+,10-,11+,12-,13-/m0/s1
InChIKeyIQJBRHZBQAQOMB-VNRLQFKDSA-N
XLogP1.62
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate (CID 124764040) is ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is CCOC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2C1(C)C.
What is the InChIKey of ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
The InChIKey is IQJBRHZBQAQOMB-VNRLQFKDSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-4-26-9(22)6-21-16(23)10-7-5-8(11(10)17(21)24)13-12(7)19(2,3)14-15(27-13)20-18(25)28-14/h7-8,10-13H,4-6H2,1-3H3,(H,20,25)/t7-,8+,10-,11+,12-,13-/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate?
ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate has a molecular weight of 422.53 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,10R,11S,12S,16S)-9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate is sourced from PubChem (CID 124764040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).