ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C29H23BrN4O10 — CID 97182403

About ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 97182403) has the molecular formula C29H23BrN4O10 and a molecular weight of 667.43 g/mol. Its IUPAC name is ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-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 (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• PubChem CID: 97182403
• Molecular Formula: C29H23BrN4O10
• Molecular Weight: 667.43 g/mol
• Exact Mass: 666.06
• IUPAC Name: ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
• SMILES: CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C29H23BrN4O10/c1-4-44-27(39)18-13(2)29(30)21-19(23(35)31(25(21)37)14-5-9-16(10-6-14)33(40)41)28(18,3)20-22(29)26(38)32(24(20)36)15-7-11-17(12-8-15)34(42)43/h5-12,19-22H,4H2,1-3H3/t19-,20-,21-,22+,28?,29?/m1/s1
• InChIKey: PCQAJIXJKDNXLV-FEOAPSFTSA-N
• XLogP: 3.46
• TPSA: 187.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.43
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-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 (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 97182403) is ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-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 (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-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 (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12.

What is the InChIKey of ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The InChIKey is PCQAJIXJKDNXLV-FEOAPSFTSA-N. The full InChI is InChI=1S/C29H23BrN4O10/c1-4-44-27(39)18-13(2)29(30)21-19(23(35)31(25(21)37)14-5-9-16(10-6-14)33(40)41)28(18,3)20-22(29)26(38)32(24(20)36)15-7-11-17(12-8-15)34(42)43/h5-12,19-22H,4H2,1-3H3/t19-,20-,21-,22+,28?,29?/m1/s1.

What are the key properties of ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-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 667.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-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 97182403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).