2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide

C35H30ClN3O6S2 — CID 43850682

About 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide

2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 43850682) has the molecular formula C35H30ClN3O6S2 and a molecular weight of 688.23 g/mol. Its IUPAC name is 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 43850682
• Molecular Formula: C35H30ClN3O6S2
• Molecular Weight: 688.23 g/mol
• Exact Mass: 687.13
• IUPAC Name: 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C35H30ClN3O6S2/c1-16-4-3-5-19(12-16)37-25(40)15-45-23-11-6-17(13-24(23)44-2)26-27-21-14-22(30(27)46-32-31(26)47-35(43)38-32)29-28(21)33(41)39(34(29)42)20-9-7-18(36)8-10-20/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,37,40)(H,38,43)/t21-,22-,26-,27?,28?,29?,30?/m1/s1
• InChIKey: AVNLKXYQTUNYMN-OZGMHLJRSA-N
• XLogP: 6.10
• 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	688.23
LogP ≤ 5	6.10
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 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 43850682) is 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)ccc1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is AVNLKXYQTUNYMN-OZGMHLJRSA-N. The full InChI is InChI=1S/C35H30ClN3O6S2/c1-16-4-3-5-19(12-16)37-25(40)15-45-23-11-6-17(13-24(23)44-2)26-27-21-14-22(30(27)46-32-31(26)47-35(43)38-32)29-28(21)33(41)39(34(29)42)20-9-7-18(36)8-10-20/h3-13,21-22,26-30H,14-15H2,1-2H3,(H,37,40)(H,38,43)/t21-,22-,26-,27?,28?,29?,30?/m1/s1.

What are the key properties of 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide?

2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 688.23 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,9S,11S)-14-(4-chlorophenyl)-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]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43850682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).