N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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

C34H27Cl2N3O6S2 — CID 78581219

About N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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 78581219) has the molecular formula C34H27Cl2N3O6S2 and a molecular weight of 708.64 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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: 78581219
• Molecular Formula: C34H27Cl2N3O6S2
• Molecular Weight: 708.64 g/mol
• Exact Mass: 707.07
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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: COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)cc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C34H27Cl2N3O6S2/c1-44-18-9-5-17(6-10-18)39-32(41)27-20-13-21(28(27)33(39)42)29-26(20)25(30-31(46-29)38-34(43)47-30)15-2-7-19(8-3-15)45-14-24(40)37-16-4-11-22(35)23(36)12-16/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)
• InChIKey: DNKWBZUQUXNQCX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.64
LogP ≤ 5	6.45
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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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 78581219) is N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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 COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(OCC(=O)Nc5ccc(Cl)c(Cl)c5)cc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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 DNKWBZUQUXNQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N3O6S2/c1-44-18-9-5-17(6-10-18)39-32(41)27-20-13-21(28(27)33(39)42)29-26(20)25(30-31(46-29)38-34(43)47-30)15-2-7-19(8-3-15)45-14-24(40)37-16-4-11-22(35)23(36)12-16/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43).

What are the key properties of N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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 708.64 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-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 78581219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).