2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide

C28H25N3O5S2 — CID 19250188

About 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide

2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide (PubChem CID 19250188) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide
• PubChem CID: 19250188
• Molecular Formula: C28H25N3O5S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide
• SMILES: COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)Nc5ccccc5)C(=O)C34)C12
• InChI: InChI=1S/C28H25N3O5S2/c1-36-17-10-6-5-9-14(17)19-20-15-11-16(23(20)37-25-24(19)38-28(35)30-25)22-21(15)26(33)31(27(22)34)12-18(32)29-13-7-3-2-4-8-13/h2-10,15-16,19-23H,11-12H2,1H3,(H,29,32)(H,30,35)
• InChIKey: AKTLBSQZWDMIIX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.56
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-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide?

The IUPAC name of 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide (CID 19250188) is 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide.

What is the SMILES notation for 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide?

The canonical SMILES for 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide is COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)Nc5ccccc5)C(=O)C34)C12.

What is the InChIKey of 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide?

The InChIKey is AKTLBSQZWDMIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S2/c1-36-17-10-6-5-9-14(17)19-20-15-11-16(23(20)37-25-24(19)38-28(35)30-25)22-21(15)26(33)31(27(22)34)12-18(32)29-13-7-3-2-4-8-13/h2-10,15-16,19-23H,11-12H2,1H3,(H,29,32)(H,30,35).

What are the key properties of 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide?

2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide has a molecular weight of 547.66 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(2-methoxyphenyl)-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-phenylacetamide is sourced from PubChem (CID 19250188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).