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

C30H42N2O6 — CID 130433923

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C30H42N2O6/c1-29(2)20-13-14-30(29,3)24(17-20)38-28(37)21-10-7-15-32(21)27(36)25(18-8-5-4-6-9-18)31-26(35)19-11-12-22(33)23(34)16-19/h11-12,16,18,20-21,24-25,33-34H,4-10,13-15,17H2,1-3H3,(H,31,35)
InChIKeyJZJGNODVZURVOS-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.53
Rot. Bonds6

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 130433923) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID130433923
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(O)c(O)c1)C1CCCCC1)C2
InChIInChI=1S/C30H42N2O6/c1-29(2)20-13-14-30(29,3)24(17-20)38-28(37)21-10-7-15-32(21)27(36)25(18-8-5-4-6-9-18)31-26(35)19-11-12-22(33)23(34)16-19/h11-12,16,18,20-21,24-25,33-34H,4-10,13-15,17H2,1-3H3,(H,31,35)
InChIKeyJZJGNODVZURVOS-UHFFFAOYSA-N
XLogP4.53
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate (CID 130433923) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)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-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(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-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is JZJGNODVZURVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-29(2)20-13-14-30(29,3)24(17-20)38-28(37)21-10-7-15-32(21)27(36)25(18-8-5-4-6-9-18)31-26(35)19-11-12-22(33)23(34)16-19/h11-12,16,18,20-21,24-25,33-34H,4-10,13-15,17H2,1-3H3,(H,31,35).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(3,4-dihydroxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).