methyl 2-[9-(4-tert-butylphenyl)-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]acetate

C26H28N2O5S2 — CID 18861720

About methyl 2-[9-(4-tert-butylphenyl)-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]acetate

methyl 2-[9-(4-tert-butylphenyl)-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]acetate (PubChem CID 18861720) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is methyl 2-[9-(4-tert-butylphenyl)-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]acetate.

Molecular Properties

• Compound Name: methyl 2-[9-(4-tert-butylphenyl)-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]acetate
• PubChem CID: 18861720
• Molecular Formula: C26H28N2O5S2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 2-[9-(4-tert-butylphenyl)-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]acetate
• SMILES: COC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(C(C)(C)C)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C26H28N2O5S2/c1-26(2,3)12-7-5-11(6-8-12)16-17-13-9-14(20(17)34-22-21(16)35-25(32)27-22)19-18(13)23(30)28(24(19)31)10-15(29)33-4/h5-8,13-14,16-20H,9-10H2,1-4H3,(H,27,32)
• InChIKey: IIBUCGMJZITMNH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
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 methyl 2-[9-(4-tert-butylphenyl)-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]acetate?

The IUPAC name of methyl 2-[9-(4-tert-butylphenyl)-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]acetate (CID 18861720) is methyl 2-[9-(4-tert-butylphenyl)-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]acetate.

What is the SMILES notation for methyl 2-[9-(4-tert-butylphenyl)-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]acetate?

The canonical SMILES for methyl 2-[9-(4-tert-butylphenyl)-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]acetate is COC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(C(C)(C)C)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of methyl 2-[9-(4-tert-butylphenyl)-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]acetate?

The InChIKey is IIBUCGMJZITMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-26(2,3)12-7-5-11(6-8-12)16-17-13-9-14(20(17)34-22-21(16)35-25(32)27-22)19-18(13)23(30)28(24(19)31)10-15(29)33-4/h5-8,13-14,16-20H,9-10H2,1-4H3,(H,27,32).

What are the key properties of methyl 2-[9-(4-tert-butylphenyl)-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]acetate?

methyl 2-[9-(4-tert-butylphenyl)-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]acetate has a molecular weight of 512.65 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[9-(4-tert-butylphenyl)-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]acetate is sourced from PubChem (CID 18861720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).