ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

C32H36N2O4S2 — CID 43849030

About ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (PubChem CID 43849030) has the molecular formula C32H36N2O4S2 and a molecular weight of 576.78 g/mol. Its IUPAC name is ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
• PubChem CID: 43849030
• Molecular Formula: C32H36N2O4S2
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.21
• IUPAC Name: ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(C(C)(C)C)cc2)C2C4CCC(C4)C2S3)cc1
• InChI: InChI=1S/C32H36N2O4S2/c1-5-38-30(36)19-10-14-23(15-11-19)33-24(35)17-34-29-28(40-31(34)37)25(18-8-12-22(13-9-18)32(2,3)4)26-20-6-7-21(16-20)27(26)39-29/h8-15,20-21,25-27H,5-7,16-17H2,1-4H3,(H,33,35)/t20?,21?,25-,26?,27?/m0/s1
• InChIKey: AQEPJUTXQZUKSD-XOOSBQSQSA-N
• XLogP: 6.68
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (CID 43849030) is ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(C(C)(C)C)cc2)C2C4CCC(C4)C2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The InChIKey is AQEPJUTXQZUKSD-XOOSBQSQSA-N. The full InChI is InChI=1S/C32H36N2O4S2/c1-5-38-30(36)19-10-14-23(15-11-19)33-24(35)17-34-29-28(40-31(34)37)25(18-8-12-22(13-9-18)32(2,3)4)26-20-6-7-21(16-20)27(26)39-29/h8-15,20-21,25-27H,5-7,16-17H2,1-4H3,(H,33,35)/t20?,21?,25-,26?,27?/m0/s1.

What are the key properties of ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate has a molecular weight of 576.78 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(9R)-9-(4-tert-butylphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43849030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).