(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate

C32H44N2O7 — CID 130433976

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate (PubChem CID 130433976) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 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]-2,5-dihydropyrrole-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]-2,5-dihydropyrrole-2-carboxylate
• PubChem CID: 130433976
• Molecular Formula: C32H44N2O7
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.31
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1C=CCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
• InChI: InChI=1S/C32H44N2O7/c1-31(2)21-13-14-32(31,3)26(18-21)41-30(40)22-10-7-15-34(22)29(39)27(20-8-5-4-6-9-20)33-28(38)25(37)17-19-11-12-23(35)24(36)16-19/h7,10-12,16,20-22,25-27,35-37H,4-6,8-9,13-15,17-18H2,1-3H3,(H,33,38)
• InChIKey: FJRBHRXZWUDIMR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	3.59
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'}, {'alert_name': 'isolated_alkene', '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]-2,5-dihydropyrrole-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]-2,5-dihydropyrrole-2-carboxylate (CID 130433976) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-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]-2,5-dihydropyrrole-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]-2,5-dihydropyrrole-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1C=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]-2,5-dihydropyrrole-2-carboxylate?

The InChIKey is FJRBHRXZWUDIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-31(2)21-13-14-32(31,3)26(18-21)41-30(40)22-10-7-15-34(22)29(39)27(20-8-5-4-6-9-20)33-28(38)25(37)17-19-11-12-23(35)24(36)16-19/h7,10-12,16,20-22,25-27,35-37H,4-6,8-9,13-15,17-18H2,1-3H3,(H,33,38).

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]-2,5-dihydropyrrole-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 568.71 g/mol, XLogP of 3.59, 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]-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 130433976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).