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

C28H37N3O6 — CID 130433924

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433924) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433924
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(CC#N)NC(=O)C(O)Cc1ccc(O)cc1)C2
• InChI: InChI=1S/C28H37N3O6/c1-27(2)18-10-12-28(27,3)23(16-18)37-26(36)21-5-4-14-31(21)25(35)20(11-13-29)30-24(34)22(33)15-17-6-8-19(32)9-7-17/h6-9,18,20-23,32-33H,4-5,10-12,14-16H2,1-3H3,(H,30,34)
• InChIKey: PWGQSJRXQAGOLO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 139.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433924) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(CC#N)NC(=O)C(O)Cc1ccc(O)cc1)C2.

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

The InChIKey is PWGQSJRXQAGOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-27(2)18-10-12-28(27,3)23(16-18)37-26(36)21-5-4-14-31(21)25(35)20(11-13-29)30-24(34)22(33)15-17-6-8-19(32)9-7-17/h6-9,18,20-23,32-33H,4-5,10-12,14-16H2,1-3H3,(H,30,34).

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).