3-[(1R,2R,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]propanoic acid

C28H24N2O6S2 — CID 98176401

About 3-[(1R,2R,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]propanoic acid

3-[(1R,2R,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]propanoic acid (PubChem CID 98176401) has the molecular formula C28H24N2O6S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[(1R,2R,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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,2R,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]propanoic acid
• PubChem CID: 98176401
• Molecular Formula: C28H24N2O6S2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.11
• IUPAC Name: 3-[(1R,2R,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]propanoic acid
• SMILES: O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccc(Oc6ccccc6)c5)[C@@H]34)[C@H]2C1=O
• InChI: InChI=1S/C28H24N2O6S2/c31-18(32)9-10-30-26(33)21-16-12-17(22(21)27(30)34)23-20(16)19(24-25(37-23)29-28(35)38-24)13-5-4-8-15(11-13)36-14-6-2-1-3-7-14/h1-8,11,16-17,19-23H,9-10,12H2,(H,29,35)(H,31,32)/t16-,17+,19+,20+,21+,22+,23+/m0/s1
• InChIKey: QLPYEHARTDMHBH-NEWZCOGQSA-N
• XLogP: 4.18
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.18
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,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]propanoic acid?

The IUPAC name of 3-[(1R,2R,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]propanoic acid (CID 98176401) is 3-[(1R,2R,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]propanoic acid.

What is the SMILES notation for 3-[(1R,2R,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]propanoic acid?

The canonical SMILES for 3-[(1R,2R,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]propanoic acid is O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccc(Oc6ccccc6)c5)[C@@H]34)[C@H]2C1=O.

What is the InChIKey of 3-[(1R,2R,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]propanoic acid?

The InChIKey is QLPYEHARTDMHBH-NEWZCOGQSA-N. The full InChI is InChI=1S/C28H24N2O6S2/c31-18(32)9-10-30-26(33)21-16-12-17(22(21)27(30)34)23-20(16)19(24-25(37-23)29-28(35)38-24)13-5-4-8-15(11-13)36-14-6-2-1-3-7-14/h1-8,11,16-17,19-23H,9-10,12H2,(H,29,35)(H,31,32)/t16-,17+,19+,20+,21+,22+,23+/m0/s1.

What are the key properties of 3-[(1R,2R,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]propanoic acid?

3-[(1R,2R,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]propanoic acid has a molecular weight of 548.64 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2R,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]propanoic acid is sourced from PubChem (CID 98176401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).