N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

C34H28ClN3O6S2 — CID 78582092

About N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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 78582092) has the molecular formula C34H28ClN3O6S2 and a molecular weight of 674.20 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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: 78582092
• Molecular Formula: C34H28ClN3O6S2
• Molecular Weight: 674.20 g/mol
• Exact Mass: 673.11
• IUPAC Name: N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C34H28ClN3O6S2/c1-43-23-13-16(7-12-22(23)44-15-24(39)36-18-10-8-17(35)9-11-18)25-26-20-14-21(29(26)45-31-30(25)46-34(42)37-31)28-27(20)32(40)38(33(28)41)19-5-3-2-4-6-19/h2-13,20-21,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)
• InChIKey: SZAJWIRLHFIFMC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.20
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 78582092) is N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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 SZAJWIRLHFIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O6S2/c1-43-23-13-16(7-12-22(23)44-15-24(39)36-18-10-8-17(35)9-11-18)25-26-20-14-21(29(26)45-31-30(25)46-34(42)37-31)28-27(20)32(40)38(33(28)41)19-5-3-2-4-6-19/h2-13,20-21,25-29H,14-15H2,1H3,(H,36,39)(H,37,42).

What are the key properties of N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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 674.20 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-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 78582092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).