2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

C26H28N2O4S3 — CID 18865562

About 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 18865562) has the molecular formula C26H28N2O4S3 and a molecular weight of 528.72 g/mol. Its IUPAC name is 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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: 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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: 18865562
• Molecular Formula: C26H28N2O4S3
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.12
• IUPAC Name: 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
• SMILES: CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(C(C)(C)C)cc2)c2sc(=S)[nH]c2SC31
• InChI: InChI=1S/C26H28N2O4S3/c1-10(24(31)32)28-22(29)17-13-9-14(18(17)23(28)30)19-16(13)15(20-21(34-19)27-25(33)35-20)11-5-7-12(8-6-11)26(2,3)4/h5-8,10,13-19H,9H2,1-4H3,(H,27,33)(H,31,32)
• InChIKey: UKSUWBXJMPGBER-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 90.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (CID 18865562) is 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(C(C)(C)C)cc2)c2sc(=S)[nH]c2SC31.

What is the InChIKey of 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 UKSUWBXJMPGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S3/c1-10(24(31)32)28-22(29)17-13-9-14(18(17)23(28)30)19-16(13)15(20-21(34-19)27-25(33)35-20)11-5-7-12(8-6-11)26(2,3)4/h5-8,10,13-19H,9H2,1-4H3,(H,27,33)(H,31,32).

What are the key properties of 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?

2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 528.72 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-tert-butylphenyl)-13,15-dioxo-6-sulfanylidene-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 18865562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).