(2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

C36H42N2O4 — CID 118708443

IUPAC(2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C36H42N2O4/c1-2-14-42-34-13-8-25(17-29(36(40)41)16-24-6-4-3-5-7-24)18-30(34)23-37-35(39)28-9-11-31(12-10-28)38-32-19-26-15-27(21-32)22-33(38)20-26/h3-13,18,26-27,29,32-33H,2,14-17,19-23H2,1H3,(H,37,39)(H,40,41)/t26?,27?,29-,32?,33?/m1/s1
InChIKeyGRIHSHBOOIEZBN-YQNGJPPUSA-N
MW566.74 g/mol
LogP6.66
Rot. Bonds12

About (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

(2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (PubChem CID 118708443) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
PubChem CID118708443
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Name(2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C36H42N2O4/c1-2-14-42-34-13-8-25(17-29(36(40)41)16-24-6-4-3-5-7-24)18-30(34)23-37-35(39)28-9-11-31(12-10-28)38-32-19-26-15-27(21-32)22-33(38)20-26/h3-13,18,26-27,29,32-33H,2,14-17,19-23H2,1H3,(H,37,39)(H,40,41)/t26?,27?,29-,32?,33?/m1/s1
InChIKeyGRIHSHBOOIEZBN-YQNGJPPUSA-N
XLogP6.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (CID 118708443) is (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The InChIKey is GRIHSHBOOIEZBN-YQNGJPPUSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-2-14-42-34-13-8-25(17-29(36(40)41)16-24-6-4-3-5-7-24)18-30(34)23-37-35(39)28-9-11-31(12-10-28)38-32-19-26-15-27(21-32)22-33(38)20-26/h3-13,18,26-27,29,32-33H,2,14-17,19-23H2,1H3,(H,37,39)(H,40,41)/t26?,27?,29-,32?,33?/m1/s1.
What are the key properties of (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
(2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid has a molecular weight of 566.74 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118708443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).