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

C22H22N2O5S3 — CID 124711820

IUPACethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31
InChIInChI=1S/C22H22N2O5S3/c1-2-29-12(25)5-6-24-20(26)14-9-8-10(15(14)21(24)27)17-13(9)16(11-4-3-7-30-11)18-19(31-17)23-22(28)32-18/h3-4,7,9-10,13-17H,2,5-6,8H2,1H3,(H,23,28)/t9-,10-,13-,14+,15-,16-,17-/m1/s1
InChIKeyRBCZJILDZWSGIA-XANJKINNSA-N
MW490.63 g/mol
LogP2.92
Rot. Bonds5

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

ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate (PubChem CID 124711820) has the molecular formula C22H22N2O5S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
PubChem CID124711820
Molecular FormulaC22H22N2O5S3
Molecular Weight490.63 g/mol
Exact Mass490.07
IUPAC Nameethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31
InChIInChI=1S/C22H22N2O5S3/c1-2-29-12(25)5-6-24-20(26)14-9-8-10(15(14)21(24)27)17-13(9)16(11-4-3-7-30-11)18-19(31-17)23-22(28)32-18/h3-4,7,9-10,13-17H,2,5-6,8H2,1H3,(H,23,28)/t9-,10-,13-,14+,15-,16-,17-/m1/s1
InChIKeyRBCZJILDZWSGIA-XANJKINNSA-N
XLogP2.92
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-(6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetate
CID 16557962
methyl 2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 51678364
methyl 2-[(1S,2R,9S,10S,11S,12S,16R)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 98789648
methyl 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 124711125
6-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 124767107
ethyl 3-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
CID 124712239
(1R,2R,9S,10S,11S,12R,16R)-14-(4-methylphenyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99985320
14-(4-methoxyphenyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 16557937
2-(13,15-dioxo-6-sulfanylidene-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetic acid
CID 18865494
(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98156836
3-[(1S,2R,9S,10S,11S,12R,16R)-9-(2-methylphenyl)-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]propanoic acid
CID 98682984
(9S)-14-(4-chlorophenyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 103596805

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
The IUPAC name of ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate (CID 124711820) is ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
The canonical SMILES for ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate is CCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31.
What is the InChIKey of ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
The InChIKey is RBCZJILDZWSGIA-XANJKINNSA-N. The full InChI is InChI=1S/C22H22N2O5S3/c1-2-29-12(25)5-6-24-20(26)14-9-8-10(15(14)21(24)27)17-13(9)16(11-4-3-7-30-11)18-19(31-17)23-22(28)32-18/h3-4,7,9-10,13-17H,2,5-6,8H2,1H3,(H,23,28)/t9-,10-,13-,14+,15-,16-,17-/m1/s1.
What are the key properties of ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate has a molecular weight of 490.63 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate is sourced from PubChem (CID 124711820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).