2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid

C27H22N2O5S2 — CID 124767470

About 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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 124767470) has the molecular formula C27H22N2O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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: 124767470
• Molecular Formula: C27H22N2O5S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.10
• IUPAC Name: 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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]2C1=O)[C@@H]1[C@H](c2ccccc2)c2sc(=O)n(-c4ccccc4)c2S[C@H]31
• InChI: InChI=1S/C27H22N2O5S2/c30-17(31)12-28-24(32)20-15-11-16(21(20)25(28)33)22-19(15)18(13-7-3-1-4-8-13)23-26(35-22)29(27(34)36-23)14-9-5-2-6-10-14/h1-10,15-16,18-22H,11-12H2,(H,30,31)/t15-,16-,18+,19-,20+,21-,22-/m1/s1
• InChIKey: QCZWUQBVWMEHDX-GQSCFXBNSA-N
• XLogP: 3.46
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid (CID 124767470) is 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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](c2ccccc2)c2sc(=O)n(-c4ccccc4)c2S[C@H]31.

What is the InChIKey of 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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 QCZWUQBVWMEHDX-GQSCFXBNSA-N. The full InChI is InChI=1S/C27H22N2O5S2/c30-17(31)12-28-24(32)20-15-11-16(21(20)25(28)33)22-19(15)18(13-7-3-1-4-8-13)23-26(35-22)29(27(34)36-23)14-9-5-2-6-10-14/h1-10,15-16,18-22H,11-12H2,(H,30,31)/t15-,16-,18+,19-,20+,21-,22-/m1/s1.

What are the key properties of 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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 518.62 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-5,9-diphenyl-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 124767470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).