6-[(1R,2R,9R,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]hexanoic acid

C23H24N2O5S3 — CID 124767107

About 6-[(1R,2R,9R,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]hexanoic acid

6-[(1R,2R,9R,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]hexanoic acid (PubChem CID 124767107) has the molecular formula C23H24N2O5S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is 6-[(1R,2R,9R,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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(1R,2R,9R,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]hexanoic acid
• PubChem CID: 124767107
• Molecular Formula: C23H24N2O5S3
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.08
• IUPAC Name: 6-[(1R,2R,9R,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]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C23H24N2O5S3/c26-13(27)6-2-1-3-7-25-21(28)15-10-9-11(16(15)22(25)29)18-14(10)17(12-5-4-8-31-12)19-20(32-18)24-23(30)33-19/h4-5,8,10-11,14-18H,1-3,6-7,9H2,(H,24,30)(H,26,27)/t10-,11-,14-,15+,16-,17+,18-/m1/s1
• InChIKey: UECRIQBKZVVKJB-BLBDEYJDSA-N
• XLogP: 3.62
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,9R,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]hexanoic acid?

The IUPAC name of 6-[(1R,2R,9R,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]hexanoic acid (CID 124767107) is 6-[(1R,2R,9R,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]hexanoic acid.

What is the SMILES notation for 6-[(1R,2R,9R,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]hexanoic acid?

The canonical SMILES for 6-[(1R,2R,9R,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]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of 6-[(1R,2R,9R,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]hexanoic acid?

The InChIKey is UECRIQBKZVVKJB-BLBDEYJDSA-N. The full InChI is InChI=1S/C23H24N2O5S3/c26-13(27)6-2-1-3-7-25-21(28)15-10-9-11(16(15)22(25)29)18-14(10)17(12-5-4-8-31-12)19-20(32-18)24-23(30)33-19/h4-5,8,10-11,14-18H,1-3,6-7,9H2,(H,24,30)(H,26,27)/t10-,11-,14-,15+,16-,17+,18-/m1/s1.

What are the key properties of 6-[(1R,2R,9R,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]hexanoic acid?

6-[(1R,2R,9R,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]hexanoic acid has a molecular weight of 504.66 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2R,9R,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]hexanoic acid is sourced from PubChem (CID 124767107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).