(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid

C36H46N2O4 — CID 118708440

IUPAC(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C36H46N2O4/c1-6-18-42-32-17-12-27(20-29(34(40)41)19-26-10-8-7-9-11-26)21-30(32)22-37-33(39)28-13-15-31(16-14-28)38-24-35(2,3)23-36(4,5)25-38/h7-17,21,29H,6,18-20,22-25H2,1-5H3,(H,37,39)(H,40,41)/t29-/m1/s1
InChIKeyCTTGJGHAKDHCCV-GDLZYMKVSA-N
MW570.77 g/mol
LogP7.15
Rot. Bonds12

About (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid

(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid (PubChem CID 118708440) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid
PubChem CID118708440
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C36H46N2O4/c1-6-18-42-32-17-12-27(20-29(34(40)41)19-26-10-8-7-9-11-26)21-30(32)22-37-33(39)28-13-15-31(16-14-28)38-24-35(2,3)23-36(4,5)25-38/h7-17,21,29H,6,18-20,22-25H2,1-5H3,(H,37,39)(H,40,41)/t29-/m1/s1
InChIKeyCTTGJGHAKDHCCV-GDLZYMKVSA-N
XLogP7.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid (CID 118708440) is (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is CTTGJGHAKDHCCV-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-6-18-42-32-17-12-27(20-29(34(40)41)19-26-10-8-7-9-11-26)21-30(32)22-37-33(39)28-13-15-31(16-14-28)38-24-35(2,3)23-36(4,5)25-38/h7-17,21,29H,6,18-20,22-25H2,1-5H3,(H,37,39)(H,40,41)/t29-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid?
(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 570.77 g/mol, XLogP of 7.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118708440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).