(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate

C29H40N2O6 — CID 130433944

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433944) 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-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433944
• 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-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(CC1CC1)NC(=O)Cc1ccc(O)c(O)c1)C2
• InChI: InChI=1S/C29H40N2O6/c1-28(2)19-10-11-29(28,3)24(16-19)37-27(36)21-5-4-12-31(21)26(35)20(13-17-6-7-17)30-25(34)15-18-8-9-22(32)23(33)14-18/h8-9,14,17,19-21,24,32-33H,4-7,10-13,15-16H2,1-3H3,(H,30,34)
• InChIKey: XHHYRKAHGIBFMV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433944) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(CC1CC1)NC(=O)Cc1ccc(O)c(O)c1)C2.

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

The InChIKey is XHHYRKAHGIBFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-28(2)19-10-11-29(28,3)24(16-19)37-27(36)21-5-4-12-31(21)26(35)20(13-17-6-7-17)30-25(34)15-18-8-9-22(32)23(33)14-18/h8-9,14,17,19-21,24,32-33H,4-7,10-13,15-16H2,1-3H3,(H,30,34).

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 3.67, 8 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-[3-cyclopropyl-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).