(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate

C33H48N2O7 — CID 130433979

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 130433979) has the molecular formula C33H48N2O7 and a molecular weight of 584.75 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 130433979
• Molecular Formula: C33H48N2O7
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate
• SMILES: CC1(C(=O)OC2CC3CCC2(C)C3(C)C)CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1
• InChI: InChI=1S/C33H48N2O7/c1-31(2)22-13-15-32(31,3)26(19-22)42-30(41)33(4)14-8-16-35(33)29(40)27(21-9-6-5-7-10-21)34-28(39)25(38)18-20-11-12-23(36)24(37)17-20/h11-12,17,21-22,25-27,36-38H,5-10,13-16,18-19H2,1-4H3,(H,34,39)
• InChIKey: DQYAWRTWPAMAKX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate (CID 130433979) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate.

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

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate is CC1(C(=O)OC2CC3CCC2(C)C3(C)C)CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1.

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

The InChIKey is DQYAWRTWPAMAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O7/c1-31(2)22-13-15-32(31,3)26(19-22)42-30(41)33(4)14-8-16-35(33)29(40)27(21-9-6-5-7-10-21)34-28(39)25(38)18-20-11-12-23(36)24(37)17-20/h11-12,17,21-22,25-27,36-38H,5-10,13-16,18-19H2,1-4H3,(H,34,39).

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 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-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 130433979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).