4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid

C31H30N2O5S2 — CID 16558083

About 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid

4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid (PubChem CID 16558083) has the molecular formula C31H30N2O5S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid
• PubChem CID: 16558083
• Molecular Formula: C31H30N2O5S2
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.16
• IUPAC Name: 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C31H30N2O5S2/c1-14(2)12-20(30(36)37)33-28(34)23-18-13-19(24(23)29(33)35)25-22(18)21(26-27(39-25)32-31(38)40-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,18-25H,12-13H2,1-2H3,(H,32,38)(H,36,37)
• InChIKey: IFTFYMQWROUADI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.08
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 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid?

The IUPAC name of 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid (CID 16558083) is 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid.

What is the SMILES notation for 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid?

The canonical SMILES for 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid?

The InChIKey is IFTFYMQWROUADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S2/c1-14(2)12-20(30(36)37)33-28(34)23-18-13-19(24(23)29(33)35)25-22(18)21(26-27(39-25)32-31(38)40-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,18-25H,12-13H2,1-2H3,(H,32,38)(H,36,37).

What are the key properties of 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid?

4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid has a molecular weight of 574.72 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]pentanoic acid is sourced from PubChem (CID 16558083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).