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

C23H22N2O5S2 — CID 98682984

IUPAC3-[(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
SMILESCc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C23H22N2O5S2/c1-9-4-2-3-5-10(9)14-15-11-8-12(18(15)31-20-19(14)32-23(30)24-20)17-16(11)21(28)25(22(17)29)7-6-13(26)27/h2-5,11-12,14-18H,6-8H2,1H3,(H,24,30)(H,26,27)/t11-,12+,14-,15+,16-,17+,18-/m1/s1
InChIKeyQSFRAHJSAUCHEZ-RYMUWIRYSA-N
MW470.57 g/mol
LogP2.69
Rot. Bonds4

About 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

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 (PubChem CID 98682984) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID98682984
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Name3-[(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
SMILESCc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C23H22N2O5S2/c1-9-4-2-3-5-10(9)14-15-11-8-12(18(15)31-20-19(14)32-23(30)24-20)17-16(11)21(28)25(22(17)29)7-6-13(26)27/h2-5,11-12,14-18H,6-8H2,1H3,(H,24,30)(H,26,27)/t11-,12+,14-,15+,16-,17+,18-/m1/s1
InChIKeyQSFRAHJSAUCHEZ-RYMUWIRYSA-N
XLogP2.69
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.69
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 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 with MolForge

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Related Compounds

4-[(1S,2R,9R,10S,11S,12S,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]butanoic acid
CID 124711948
2-[(1R,2R,9S,10R,11S,12S,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]acetic acid
CID 99733945
3-[(1S,2R,9R,10S,11S,12S,16S)-9-(2-methoxyphenyl)-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 124711322
2-[(10S)-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 43842150
2-[9-(2-methylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 18865504
(2S)-2-[(1S,2R,9S,10S,11S,12S,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 124932525
6-[(1R,2R,9R,10R,11R,12R,16S)-9-(2-methoxyphenyl)-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]hexanoic acid
CID 98176493
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
4-[(1R,2R,9S,10R,11R,12R,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98150378
4-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124780771
3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 98152040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]34)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is QSFRAHJSAUCHEZ-RYMUWIRYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-9-4-2-3-5-10(9)14-15-11-8-12(18(15)31-20-19(14)32-23(30)24-20)17-16(11)21(28)25(22(17)29)7-6-13(26)27/h2-5,11-12,14-18H,6-8H2,1H3,(H,24,30)(H,26,27)/t11-,12+,14-,15+,16-,17+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98682984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).