2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid

C21H17ClN2O5S2 — CID 124711089

IUPAC2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31
InChIInChI=1S/C21H17ClN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)/t9-,10-,12+,13-,14+,15-,16-/m1/s1
InChIKeyFXXPMNMDMFDBKP-FRFIBFDMSA-N
MW476.96 g/mol
LogP2.65
Rot. Bonds3

About 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid

2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid (PubChem CID 124711089) has the molecular formula C21H17ClN2O5S2 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid
PubChem CID124711089
Molecular FormulaC21H17ClN2O5S2
Molecular Weight476.96 g/mol
Exact Mass476.03
IUPAC Name2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31
InChIInChI=1S/C21H17ClN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)/t9-,10-,12+,13-,14+,15-,16-/m1/s1
InChIKeyFXXPMNMDMFDBKP-FRFIBFDMSA-N
XLogP2.65
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid with MolForge

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Related Compounds

2-[(1R,2S,9S,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]acetic acid
CID 124769275
2-[(1S,2S,9R,10S,11R,12R,16S)-9-(4-bromophenyl)-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]acetic acid
CID 21481099
2-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-fluorophenyl)-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]acetic acid
CID 98122248
2-[9-(4-chlorophenyl)-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]-N-phenylacetamide
CID 16557856
3-[(9S)-9-[4-[(4-chlorophenyl)methoxy]phenyl]-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 19251979
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
3-[(1R,2S,9S,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-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 98150297
3-[(1R,2S,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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 124727791
2-[9-(4-bromophenyl)-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 4522392
2-[(1R,2S,9S,10R,11S,12S,16R)-9-(3,4-dimethoxyphenyl)-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]acetic acid
CID 99729396
2-[(1R,2R,9S,10R,11S,12S,16S)-9-(furan-2-yl)-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]acetic acid
CID 124767116

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid?
The IUPAC name of 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid (CID 124711089) is 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid.
What is the SMILES notation for 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid?
The canonical SMILES for 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31.
What is the InChIKey of 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid?
The InChIKey is FXXPMNMDMFDBKP-FRFIBFDMSA-N. The full InChI is InChI=1S/C21H17ClN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)/t9-,10-,12+,13-,14+,15-,16-/m1/s1.
What are the key properties of 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid?
2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid has a molecular weight of 476.96 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]acetic acid is sourced from PubChem (CID 124711089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).