(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate

C29H40N2O6 — CID 130433937

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate (PubChem CID 130433937) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433937
• Molecular Formula: C29H40N2O6
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.29
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate
• SMILES: C=CCC(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C29H40N2O6/c1-5-7-21(30-25(34)23(33)16-18-9-11-20(32)12-10-18)26(35)31-15-6-8-22(31)27(36)37-24-17-19-13-14-29(24,4)28(19,2)3/h5,9-12,19,21-24,32-33H,1,6-8,13-17H2,2-4H3,(H,30,34)
• InChIKey: IZCXYVMCFSYHEA-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate (CID 130433937) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate is C=CCC(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is IZCXYVMCFSYHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-5-7-21(30-25(34)23(33)16-18-9-11-20(32)12-10-18)26(35)31-15-6-8-22(31)27(36)37-24-17-19-13-14-29(24,4)28(19,2)3/h5,9-12,19,21-24,32-33H,1,6-8,13-17H2,2-4H3,(H,30,34).

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pent-4-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).