N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide

C28H25N3O4S2 — CID 98176498

About N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide

N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide (PubChem CID 98176498) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
• PubChem CID: 98176498
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)c1
• InChI: InChI=1S/C28H25N3O4S2/c1-13-6-5-9-15(10-13)29-18(32)12-31-26(33)21-16-11-17(22(21)27(31)34)23-20(16)19(14-7-3-2-4-8-14)24-25(36-23)30-28(35)37-24/h2-10,16-17,19-23H,11-12H2,1H3,(H,29,32)(H,30,35)/t16-,17-,19-,20-,21+,22-,23+/m0/s1
• InChIKey: GHMPUMBMUZARQV-UJDBKOHPSA-N
• XLogP: 3.86
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.86
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 N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide (CID 98176498) is N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide?

The InChIKey is GHMPUMBMUZARQV-UJDBKOHPSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-13-6-5-9-15(10-13)29-18(32)12-31-26(33)21-16-11-17(22(21)27(31)34)23-20(16)19(14-7-3-2-4-8-14)24-25(36-23)30-28(35)37-24/h2-10,16-17,19-23H,11-12H2,1H3,(H,29,32)(H,30,35)/t16-,17-,19-,20-,21+,22-,23+/m0/s1.

What are the key properties of N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide?

N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide has a molecular weight of 531.66 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[(1S,2R,9R,10S,11R,12R,16R)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide is sourced from PubChem (CID 98176498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).