(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate

C34H48N2O7 — CID 131968637

About (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate

(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate (PubChem CID 131968637) has the molecular formula C34H48N2O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
• PubChem CID: 131968637
• Molecular Formula: C34H48N2O7
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.35
• IUPAC Name: (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
• SMILES: CC1(C)C2(C)CCC3CC(OC(=O)C4CCCCN4C(=O)C(NC(=O)C(O)Cc4ccc(O)c(O)c4)C4CCCCC4)C312
• InChI: InChI=1S/C34H48N2O7/c1-32(2)33(3)15-14-22-19-27(34(22,32)33)43-31(42)23-11-7-8-16-36(23)30(41)28(21-9-5-4-6-10-21)35-29(40)26(39)18-20-12-13-24(37)25(38)17-20/h12-13,17,21-23,26-28,37-39H,4-11,14-16,18-19H2,1-3H3,(H,35,40)
• InChIKey: BADNVTSFXFTKNZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
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 (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?

The IUPAC name of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate (CID 131968637) is (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate.

What is the SMILES notation for (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?

The canonical SMILES for (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate is CC1(C)C2(C)CCC3CC(OC(=O)C4CCCCN4C(=O)C(NC(=O)C(O)Cc4ccc(O)c(O)c4)C4CCCCC4)C312.

What is the InChIKey of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?

The InChIKey is BADNVTSFXFTKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O7/c1-32(2)33(3)15-14-22-19-27(34(22,32)33)43-31(42)23-11-7-8-16-36(23)30(41)28(21-9-5-4-6-10-21)35-29(40)26(39)18-20-12-13-24(37)25(38)17-20/h12-13,17,21-23,26-28,37-39H,4-11,14-16,18-19H2,1-3H3,(H,35,40).

What are the key properties of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate?

(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate has a molecular weight of 596.77 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 (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 131968637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).