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

C27H22N2O6S2 — CID 98176389

About 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

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 (PubChem CID 98176389) has the molecular formula C27H22N2O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98176389
• Molecular Formula: C27H22N2O6S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.09
• IUPAC Name: 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
• SMILES: O=C(O)CN1C(=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/C27H22N2O6S2/c30-17(31)11-29-25(32)20-15-10-16(21(20)26(29)33)22-19(15)18(23-24(36-22)28-27(34)37-23)12-5-4-8-14(9-12)35-13-6-2-1-3-7-13/h1-9,15-16,18-22H,10-11H2,(H,28,34)(H,30,31)/t15-,16+,18+,19+,20+,21+,22-/m0/s1
• InChIKey: XYOJDILCFFZOTH-FQTHOKKWSA-N
• XLogP: 3.79
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.79
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CN1C(=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 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?

The InChIKey is XYOJDILCFFZOTH-FQTHOKKWSA-N. The full InChI is InChI=1S/C27H22N2O6S2/c30-17(31)11-29-25(32)20-15-10-16(21(20)26(29)33)22-19(15)18(23-24(36-22)28-27(34)37-23)12-5-4-8-14(9-12)35-13-6-2-1-3-7-13/h1-9,15-16,18-22H,10-11H2,(H,28,34)(H,30,31)/t15-,16+,18+,19+,20+,21+,22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 534.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98176389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).