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

C23H23N3O5S2 — CID 124712239

IUPACethyl 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
SMILESCCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31
InChIInChI=1S/C23H23N3O5S2/c1-2-31-13(27)5-7-26-21(28)16-11-8-12(17(16)22(26)29)18-15(11)14(10-4-3-6-24-9-10)19-20(32-18)25-23(30)33-19/h3-4,6,9,11-12,14-18H,2,5,7-8H2,1H3,(H,25,30)/t11-,12-,14+,15-,16+,17-,18-/m1/s1
InChIKeyZMEMPLSBDSDHMB-NSXCTHALSA-N
MW485.59 g/mol
LogP2.26
Rot. Bonds5

About 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

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 (PubChem CID 124712239) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID124712239
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Nameethyl 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
SMILESCCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31
InChIInChI=1S/C23H23N3O5S2/c1-2-31-13(27)5-7-26-21(28)16-11-8-12(17(16)22(26)29)18-15(11)14(10-4-3-6-24-9-10)19-20(32-18)25-23(30)33-19/h3-4,6,9,11-12,14-18H,2,5,7-8H2,1H3,(H,25,30)/t11-,12-,14+,15-,16+,17-,18-/m1/s1
InChIKeyZMEMPLSBDSDHMB-NSXCTHALSA-N
XLogP2.26
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.26
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,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 with MolForge

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Related Compounds

3-[(1R,2S,9S,10R,11R,12R,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]propanoic acid
CID 98150325
methyl 2-(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)acetate
CID 18861721
4-(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)butanoic acid
CID 4969844
4-[(1R,2R,9R,10R,11R,12R,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]butanoic acid
CID 98150319
4-[(1R,2R,9S,10R,11S,12R,16R)-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]butanoic acid
CID 6592360
2-[(1R,2R,9R,10R,11R,12R,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]acetic acid
CID 98150343
2-[(1R,2R,9R,10S,11S,12R,16R)-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]acetic acid
CID 99984918
6-[(1S,2S,9R,10S,11R,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]hexanoic acid
CID 2146295
6-(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)hexanoic acid
CID 4897150
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
(2S)-2-[(1R,2R,9S,10S,11S,12R,16R)-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]propanoic acid
CID 99985088
ethyl 2-[6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetate
CID 18861978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31.
What is the InChIKey of 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?
The InChIKey is ZMEMPLSBDSDHMB-NSXCTHALSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-2-31-13(27)5-7-26-21(28)16-11-8-12(17(16)22(26)29)18-15(11)14(10-4-3-6-24-9-10)19-20(32-18)25-23(30)33-19/h3-4,6,9,11-12,14-18H,2,5,7-8H2,1H3,(H,25,30)/t11-,12-,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.59 g/mol, XLogP of 2.26, 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,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 is sourced from PubChem (CID 124712239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).