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

C38H50N2O7 — CID 130433981

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-3-phenylpyrrolidine-2-carboxylate (PubChem CID 130433981) has the molecular formula C38H50N2O7 and a molecular weight of 646.83 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]-3-phenylpyrrolidine-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]-3-phenylpyrrolidine-2-carboxylate
• PubChem CID: 130433981
• Molecular Formula: C38H50N2O7
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.36
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-3-phenylpyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1C(c3ccccc3)CCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
• InChI: InChI=1S/C38H50N2O7/c1-37(2)26-16-18-38(37,3)31(22-26)47-36(46)33-27(24-10-6-4-7-11-24)17-19-40(33)35(45)32(25-12-8-5-9-13-25)39-34(44)30(43)21-23-14-15-28(41)29(42)20-23/h4,6-7,10-11,14-15,20,25-27,30-33,41-43H,5,8-9,12-13,16-19,21-22H2,1-3H3,(H,39,44)
• InChIKey: POBDFWYSXDUKIL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	5.21
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]-3-phenylpyrrolidine-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]-3-phenylpyrrolidine-2-carboxylate (CID 130433981) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-3-phenylpyrrolidine-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]-3-phenylpyrrolidine-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]-3-phenylpyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1C(c3ccccc3)CCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2.

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]-3-phenylpyrrolidine-2-carboxylate?

The InChIKey is POBDFWYSXDUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O7/c1-37(2)26-16-18-38(37,3)31(22-26)47-36(46)33-27(24-10-6-4-7-11-24)17-19-40(33)35(45)32(25-12-8-5-9-13-25)39-34(44)30(43)21-23-14-15-28(41)29(42)20-23/h4,6-7,10-11,14-15,20,25-27,30-33,41-43H,5,8-9,12-13,16-19,21-22H2,1-3H3,(H,39,44).

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]-3-phenylpyrrolidine-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 646.83 g/mol, XLogP of 5.21, 9 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]-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 130433981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).