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

C26H28N2O6S2 — CID 98176493

About 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

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 (PubChem CID 98176493) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98176493
• Molecular Formula: C26H28N2O6S2
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.14
• IUPAC Name: 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
• SMILES: COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]34)[C@H]12
• InChI: InChI=1S/C26H28N2O6S2/c1-34-15-8-5-4-7-12(15)17-18-13-11-14(21(18)35-23-22(17)36-26(33)27-23)20-19(13)24(31)28(25(20)32)10-6-2-3-9-16(29)30/h4-5,7-8,13-14,17-21H,2-3,6,9-11H2,1H3,(H,27,33)(H,29,30)/t13-,14+,17-,18+,19+,20+,21+/m0/s1
• InChIKey: MYARFUYQQBTIGY-JQGLSEFUSA-N
• XLogP: 3.56
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.56
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,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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@H]34)[C@H]12.

What is the InChIKey of 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?

The InChIKey is MYARFUYQQBTIGY-JQGLSEFUSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-34-15-8-5-4-7-12(15)17-18-13-11-14(21(18)35-23-22(17)36-26(33)27-23)20-19(13)24(31)28(25(20)32)10-6-2-3-9-16(29)30/h4-5,7-8,13-14,17-21H,2-3,6,9-11H2,1H3,(H,27,33)(H,29,30)/t13-,14+,17-,18+,19+,20+,21+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 528.65 g/mol, XLogP of 3.56, 8 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,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 is sourced from PubChem (CID 98176493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).