ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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

C32H33N3O5S2 — CID 43849408

About ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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-[4-(diethylamino)phenyl]-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 43849408) has the molecular formula C32H33N3O5S2 and a molecular weight of 603.77 g/mol. Its IUPAC name is ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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-[4-(diethylamino)phenyl]-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: 43849408
• Molecular Formula: C32H33N3O5S2
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.19
• IUPAC Name: ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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(N(CC)CC)cc4)C32)cc1
• InChI: InChI=1S/C32H33N3O5S2/c1-4-34(5-2)18-11-7-16(8-12-18)22-23-20-15-21(26(23)41-28-27(22)42-32(39)33-28)25-24(20)29(36)35(30(25)37)19-13-9-17(10-14-19)31(38)40-6-3/h7-14,20-26H,4-6,15H2,1-3H3,(H,33,39)/t20-,21-,22?,23?,24?,25?,26?/m1/s1
• InChIKey: LWDWQIZXFWLORR-MAFKLOINSA-N
• XLogP: 5.14
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)phenyl]-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-[4-(diethylamino)phenyl]-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 43849408) is ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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-[4-(diethylamino)phenyl]-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-[4-(diethylamino)phenyl]-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(N(CC)CC)cc4)C32)cc1.

What is the InChIKey of ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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 LWDWQIZXFWLORR-MAFKLOINSA-N. The full InChI is InChI=1S/C32H33N3O5S2/c1-4-34(5-2)18-11-7-16(8-12-18)22-23-20-15-21(26(23)41-28-27(22)42-32(39)33-28)25-24(20)29(36)35(30(25)37)19-13-9-17(10-14-19)31(38)40-6-3/h7-14,20-26H,4-6,15H2,1-3H3,(H,33,39)/t20-,21-,22?,23?,24?,25?,26?/m1/s1.

What are the key properties of ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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-[4-(diethylamino)phenyl]-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 603.77 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,11S)-9-[4-(diethylamino)phenyl]-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 43849408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).