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]-N-(4-methylphenyl)propanamide

C33H35N3O4S2 — CID 18861756

About 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]-N-(4-methylphenyl)propanamide

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]-N-(4-methylphenyl)propanamide (PubChem CID 18861756) has the molecular formula C33H35N3O4S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is 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]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 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]-N-(4-methylphenyl)propanamide
• PubChem CID: 18861756
• Molecular Formula: C33H35N3O4S2
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.21
• IUPAC Name: 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]-N-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(C(C)(C)C)cc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C33H35N3O4S2/c1-15-6-12-19(13-7-15)34-28(37)16(2)36-30(38)24-20-14-21(25(24)31(36)39)26-23(20)22(27-29(41-26)35-32(40)42-27)17-8-10-18(11-9-17)33(3,4)5/h6-13,16,20-26H,14H2,1-5H3,(H,34,37)(H,35,40)
• InChIKey: GJZZDHDUWBOIER-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[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]-N-(4-methylphenyl)propanamide?

The IUPAC name of 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]-N-(4-methylphenyl)propanamide (CID 18861756) is 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]-N-(4-methylphenyl)propanamide.

What is the SMILES notation for 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]-N-(4-methylphenyl)propanamide?

The canonical SMILES for 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]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(C(C)(C)C)cc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of 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]-N-(4-methylphenyl)propanamide?

The InChIKey is GJZZDHDUWBOIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S2/c1-15-6-12-19(13-7-15)34-28(37)16(2)36-30(38)24-20-14-21(25(24)31(36)39)26-23(20)22(27-29(41-26)35-32(40)42-27)17-8-10-18(11-9-17)33(3,4)5/h6-13,16,20-26H,14H2,1-5H3,(H,34,37)(H,35,40).

What are the key properties of 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]-N-(4-methylphenyl)propanamide?

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]-N-(4-methylphenyl)propanamide has a molecular weight of 601.79 g/mol, XLogP of 5.54, 4 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)-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]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 18861756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).