2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide

C38H31N3O5S2 — CID 78578728

About 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide

2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 78578728) has the molecular formula C38H31N3O5S2 and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
• PubChem CID: 78578728
• Molecular Formula: C38H31N3O5S2
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.17
• IUPAC Name: 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
• SMILES: Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(OCC(=O)Nc5cccc6ccccc56)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C38H31N3O5S2/c1-19-12-14-22(15-13-19)41-36(43)31-25-17-26(32(31)37(41)44)33-30(25)29(34-35(47-33)40-38(45)48-34)21-8-4-9-23(16-21)46-18-28(42)39-27-11-5-7-20-6-2-3-10-24(20)27/h2-16,25-26,29-33H,17-18H2,1H3,(H,39,42)(H,40,45)
• InChIKey: SAILRDUWLZVXKA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
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 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 78578728) is 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(OCC(=O)Nc5cccc6ccccc56)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The InChIKey is SAILRDUWLZVXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O5S2/c1-19-12-14-22(15-13-19)41-36(43)31-25-17-26(32(31)37(41)44)33-30(25)29(34-35(47-33)40-38(45)48-34)21-8-4-9-23(16-21)46-18-28(42)39-27-11-5-7-20-6-2-3-10-24(20)27/h2-16,25-26,29-33H,17-18H2,1H3,(H,39,42)(H,40,45).

What are the key properties of 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 673.82 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 78578728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).