N-(2-methylphenyl)-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]acetamide

C35H31N3O5S2 — CID 78578727

About N-(2-methylphenyl)-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]acetamide

N-(2-methylphenyl)-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]acetamide (PubChem CID 78578727) has the molecular formula C35H31N3O5S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is N-(2-methylphenyl)-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]acetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-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]acetamide
• PubChem CID: 78578727
• Molecular Formula: C35H31N3O5S2
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.17
• IUPAC Name: N-(2-methylphenyl)-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]acetamide
• SMILES: Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(OCC(=O)Nc5ccccc5C)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C35H31N3O5S2/c1-17-10-12-20(13-11-17)38-33(40)28-22-15-23(29(28)34(38)41)30-27(22)26(31-32(44-30)37-35(42)45-31)19-7-5-8-21(14-19)43-16-25(39)36-24-9-4-3-6-18(24)2/h3-14,22-23,26-30H,15-16H2,1-2H3,(H,36,39)(H,37,42)
• InChIKey: PBKFNVSKTBXUTM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	5.75
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 N-(2-methylphenyl)-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]acetamide?

The IUPAC name of N-(2-methylphenyl)-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]acetamide (CID 78578727) is N-(2-methylphenyl)-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]acetamide.

What is the SMILES notation for N-(2-methylphenyl)-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]acetamide?

The canonical SMILES for N-(2-methylphenyl)-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]acetamide is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(OCC(=O)Nc5ccccc5C)c3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of N-(2-methylphenyl)-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]acetamide?

The InChIKey is PBKFNVSKTBXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5S2/c1-17-10-12-20(13-11-17)38-33(40)28-22-15-23(29(28)34(38)41)30-27(22)26(31-32(44-30)37-35(42)45-31)19-7-5-8-21(14-19)43-16-25(39)36-24-9-4-3-6-18(24)2/h3-14,22-23,26-30H,15-16H2,1-2H3,(H,36,39)(H,37,42).

What are the key properties of N-(2-methylphenyl)-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]acetamide?

N-(2-methylphenyl)-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]acetamide has a molecular weight of 637.78 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-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]acetamide is sourced from PubChem (CID 78578727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).