ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C37H42N2O8 — CID 99692746

About ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 99692746) has the molecular formula C37H42N2O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 99692746
• Molecular Formula: C37H42N2O8
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.29
• IUPAC Name: ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• SMILES: CCCCOc1ccc(N2C(=O)[C@@H]3C4C(C)=C(C(=O)OCC)C(C)([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCCCC)cc3)C(=O)[C@H]42)cc1
• InChI: InChI=1S/C37H42N2O8/c1-6-9-19-46-24-15-11-22(12-16-24)38-32(40)27-26-21(4)29(36(44)45-8-3)37(5,30(27)34(38)42)31-28(26)33(41)39(35(31)43)23-13-17-25(18-14-23)47-20-10-7-2/h11-18,26-28,30-31H,6-10,19-20H2,1-5H3/t26?,27-,28-,30-,31+,37?/m1/s1
• InChIKey: CCUJUXMAMRIMBC-GNBIVILKSA-N
• XLogP: 5.49
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The IUPAC name of ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 99692746) is ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

What is the SMILES notation for ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The canonical SMILES for ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCCCOc1ccc(N2C(=O)[C@@H]3C4C(C)=C(C(=O)OCC)C(C)([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OCCCC)cc3)C(=O)[C@H]42)cc1.

What is the InChIKey of ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The InChIKey is CCUJUXMAMRIMBC-GNBIVILKSA-N. The full InChI is InChI=1S/C37H42N2O8/c1-6-9-19-46-24-15-11-22(12-16-24)38-32(40)27-26-21(4)29(36(44)45-8-3)37(5,30(27)34(38)42)31-28(26)33(41)39(35(31)43)23-13-17-25(18-14-23)47-20-10-7-2/h11-18,26-28,30-31H,6-10,19-20H2,1-5H3/t26?,27-,28-,30-,31+,37?/m1/s1.

What are the key properties of ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 642.75 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,6R,8R,12S)-4,10-bis(4-butoxyphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 99692746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).