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

C32H46N2O7 — CID 130433919

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C32H46N2O7/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/h11-12,16,20-22,25-27,35-37H,4-10,13-15,17-18H2,1-3H3,(H,33,38)
InChIKeyFZRNPFYZRZUWQE-UHFFFAOYSA-N
MW570.73 g/mol
LogP3.82
Rot. Bonds8

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 130433919) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 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]pyrrolidine-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]pyrrolidine-2-carboxylate
PubChem CID130433919
Molecular FormulaC32H46N2O7
Molecular Weight570.73 g/mol
Exact Mass570.33
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C32H46N2O7/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/h11-12,16,20-22,25-27,35-37H,4-10,13-15,17-18H2,1-3H3,(H,33,38)
InChIKeyFZRNPFYZRZUWQE-UHFFFAOYSA-N
XLogP3.82
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]pyrrolidine-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]pyrrolidine-2-carboxylate (CID 130433919) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]pyrrolidine-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]pyrrolidine-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]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=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]pyrrolidine-2-carboxylate?
The InChIKey is FZRNPFYZRZUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O7/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/h11-12,16,20-22,25-27,35-37H,4-10,13-15,17-18H2,1-3H3,(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]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 3.82, 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]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).