N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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

C35H31N3O7S2 — CID 43851309

About N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 43851309) has the molecular formula C35H31N3O7S2 and a molecular weight of 669.78 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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: 43851309
• Molecular Formula: C35H31N3O7S2
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.16
• IUPAC Name: N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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: COc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccccc5)C(=O)C43)cc2OC)cc1
• InChI: InChI=1S/C35H31N3O7S2/c1-43-20-11-9-18(10-12-20)36-25(39)16-45-23-13-8-17(14-24(23)44-2)26-27-21-15-22(30(27)46-32-31(26)47-35(42)37-32)29-28(21)33(40)38(34(29)41)19-6-4-3-5-7-19/h3-14,21-22,26-30H,15-16H2,1-2H3,(H,36,39)(H,37,42)/t21-,22-,26-,27?,28?,29?,30?/m1/s1
• InChIKey: DRQGRJJVEZMNJU-OZGMHLJRSA-N
• XLogP: 5.15
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	5.15
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 43851309) is N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 COc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccccc5)C(=O)C43)cc2OC)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 DRQGRJJVEZMNJU-OZGMHLJRSA-N. The full InChI is InChI=1S/C35H31N3O7S2/c1-43-20-11-9-18(10-12-20)36-25(39)16-45-23-13-8-17(14-24(23)44-2)26-27-21-15-22(30(27)46-32-31(26)47-35(42)37-32)29-28(21)33(40)38(34(29)41)19-6-4-3-5-7-19/h3-14,21-22,26-30H,15-16H2,1-2H3,(H,36,39)(H,37,42)/t21-,22-,26-,27?,28?,29?,30?/m1/s1.

What are the key properties of N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 669.78 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,9S,11S)-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 43851309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).