2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid

C19H20N2O5S2 — CID 98477688

IUPAC2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5C5(CCCC5)[C@H]34)[C@H]2C1=O
InChIInChI=1S/C19H20N2O5S2/c22-9(23)6-21-16(24)10-7-5-8(11(10)17(21)25)13-12(7)19(3-1-2-4-19)14-15(27-13)20-18(26)28-14/h7-8,10-13H,1-6H2,(H,20,26)(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1
InChIKeyHFGNCTZBQJNROV-IOJHDDLYSA-N
MW420.51 g/mol
LogP1.67
Rot. Bonds2

About 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid

2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid (PubChem CID 98477688) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
PubChem CID98477688
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5C5(CCCC5)[C@H]34)[C@H]2C1=O
InChIInChI=1S/C19H20N2O5S2/c22-9(23)6-21-16(24)10-7-5-8(11(10)17(21)25)13-12(7)19(3-1-2-4-19)14-15(27-13)20-18(26)28-14/h7-8,10-13H,1-6H2,(H,20,26)(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1
InChIKeyHFGNCTZBQJNROV-IOJHDDLYSA-N
XLogP1.67
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid with MolForge

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Related Compounds

2-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 124711206
4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid
CID 124764891
4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid
CID 43842499
(1R,2S,10R,11S,12S,16S)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 124711679
(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 98185969
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
ethyl 2-[(1S,2R,10S,11S,12S,16R)-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 98468548
9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43843951
N-(4-chlorophenyl)-2-(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)acetamide
CID 19251199
2-(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)-N-(2-methylphenyl)acetamide
CID 19251211
(2S)-2-[(1S,2R,9R,10R,11S,12R,16S)-9-ethyl-9-methyl-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 98185956
(2R)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-ethyl-9-methyl-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 124831227

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid?
The IUPAC name of 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid (CID 98477688) is 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5C5(CCCC5)[C@H]34)[C@H]2C1=O.
What is the InChIKey of 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid?
The InChIKey is HFGNCTZBQJNROV-IOJHDDLYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c22-9(23)6-21-16(24)10-7-5-8(11(10)17(21)25)13-12(7)19(3-1-2-4-19)14-15(27-13)20-18(26)28-14/h7-8,10-13H,1-6H2,(H,20,26)(H,22,23)/t7-,8-,10-,11-,12-,13-/m1/s1.
What are the key properties of 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid?
2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid has a molecular weight of 420.51 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid is sourced from PubChem (CID 98477688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).