N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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

C34H28N4O7S2 — CID 78582151

About N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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 78582151) has the molecular formula C34H28N4O7S2 and a molecular weight of 668.75 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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: 78582151
• Molecular Formula: C34H28N4O7S2
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.14
• IUPAC Name: N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C34H28N4O7S2/c1-16-6-8-17(9-7-16)35-24(39)15-45-23-5-3-2-4-20(23)25-26-21-14-22(29(26)46-31-30(25)47-34(42)36-31)28-27(21)32(40)37(33(28)41)18-10-12-19(13-11-18)38(43)44/h2-13,21-22,25-29H,14-15H2,1H3,(H,35,39)(H,36,42)
• InChIKey: SFPPUFZOVWQCAD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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 78582151) is N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)cc1.

What is the InChIKey of N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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 SFPPUFZOVWQCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O7S2/c1-16-6-8-17(9-7-16)35-24(39)15-45-23-5-3-2-4-20(23)25-26-21-14-22(29(26)46-31-30(25)47-34(42)36-31)28-27(21)32(40)37(33(28)41)18-10-12-19(13-11-18)38(43)44/h2-13,21-22,25-29H,14-15H2,1H3,(H,35,39)(H,36,42).

What are the key properties of N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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 668.75 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[2-[(9S)-14-(4-nitrophenyl)-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 78582151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).