ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C36H32N2O7S2 — CID 43849370

About ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 43849370) has the molecular formula C36H32N2O7S2 and a molecular weight of 668.79 g/mol. Its IUPAC name is ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 43849370
• Molecular Formula: C36H32N2O7S2
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.17
• IUPAC Name: ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4ccc(OCc5ccccc5)c(OC)c4)C32)cc1
• InChI: InChI=1S/C36H32N2O7S2/c1-3-44-35(41)19-9-12-21(13-10-19)38-33(39)28-22-16-23(29(28)34(38)40)30-27(22)26(31-32(46-30)37-36(42)47-31)20-11-14-24(25(15-20)43-2)45-17-18-7-5-4-6-8-18/h4-15,22-23,26-30H,3,16-17H2,1-2H3,(H,37,42)/t22-,23-,26?,27?,28?,29?,30?/m1/s1
• InChIKey: IVHKWRWZXMELJW-LSKBHTDXSA-N
• XLogP: 5.88
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
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 ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The IUPAC name of ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 43849370) is ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The canonical SMILES for ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4ccc(OCc5ccccc5)c(OC)c4)C32)cc1.

What is the InChIKey of ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The InChIKey is IVHKWRWZXMELJW-LSKBHTDXSA-N. The full InChI is InChI=1S/C36H32N2O7S2/c1-3-44-35(41)19-9-12-21(13-10-19)38-33(39)28-22-16-23(29(28)34(38)40)30-27(22)26(31-32(46-30)37-36(42)47-31)20-11-14-24(25(15-20)43-2)45-17-18-7-5-4-6-8-18/h4-15,22-23,26-30H,3,16-17H2,1-2H3,(H,37,42)/t22-,23-,26?,27?,28?,29?,30?/m1/s1.

What are the key properties of ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 668.79 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 43849370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).