2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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

C23H19N3O5S2 — CID 124762623

IUPAC2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2c[nH]c4ccccc24)c2sc(=O)[nH]c2S[C@@H]31
InChIInChI=1S/C23H19N3O5S2/c27-13(28)7-26-21(29)16-9-5-10(17(16)22(26)30)18-14(9)15(19-20(32-18)25-23(31)33-19)11-6-24-12-4-2-1-3-8(11)12/h1-4,6,9-10,14-18,24H,5,7H2,(H,25,31)(H,27,28)/t9-,10-,14-,15-,16+,17-,18+/m1/s1
InChIKeyCXVLMUPQMVXGBU-GUAUEGQFSA-N
MW481.56 g/mol
LogP2.48
Rot. Bonds3

About 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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

2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 (PubChem CID 124762623) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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.

Molecular Properties

Compound Name2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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
PubChem CID124762623
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Name2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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
SMILESO=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2c[nH]c4ccccc24)c2sc(=O)[nH]c2S[C@@H]31
InChIInChI=1S/C23H19N3O5S2/c27-13(28)7-26-21(29)16-9-5-10(17(16)22(26)30)18-14(9)15(19-20(32-18)25-23(31)33-19)11-6-24-12-4-2-1-3-8(11)12/h1-4,6,9-10,14-18,24H,5,7H2,(H,25,31)(H,27,28)/t9-,10-,14-,15-,16+,17-,18+/m1/s1
InChIKeyCXVLMUPQMVXGBU-GUAUEGQFSA-N
XLogP2.48
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
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,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 with MolForge

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Related Compounds

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
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-[(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
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
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,2S,9S,10R,11R,12R,16S)-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]acetic acid
CID 98176389
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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?
The IUPAC name of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 124762623) is 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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.
What is the SMILES notation for 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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?
The canonical SMILES for 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 is O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2c[nH]c4ccccc24)c2sc(=O)[nH]c2S[C@@H]31.
What is the InChIKey of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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?
The InChIKey is CXVLMUPQMVXGBU-GUAUEGQFSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c27-13(28)7-26-21(29)16-9-5-10(17(16)22(26)30)18-14(9)15(19-20(32-18)25-23(31)33-19)11-6-24-12-4-2-1-3-8(11)12/h1-4,6,9-10,14-18,24H,5,7H2,(H,25,31)(H,27,28)/t9-,10-,14-,15-,16+,17-,18+/m1/s1.
What are the key properties of 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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?
2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 has a molecular weight of 481.56 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,9S,10R,11S,12S,16S)-9-(1H-indol-3-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 is sourced from PubChem (CID 124762623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).