(2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

C34H40N2O4 — CID 118708442

IUPAC(2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC3CCC(C3)C2)cc1
InChIInChI=1S/C34H40N2O4/c1-2-16-40-32-15-10-25(19-29(34(38)39)18-24-6-4-3-5-7-24)20-30(32)21-35-33(37)28-11-13-31(14-12-28)36-22-26-8-9-27(17-26)23-36/h3-7,10-15,20,26-27,29H,2,8-9,16-19,21-23H2,1H3,(H,35,37)(H,38,39)/t26?,27?,29-/m1/s1
InChIKeySOCVTCXYXPQYPF-VMJMFXBVSA-N
MW540.70 g/mol
LogP6.13
Rot. Bonds12

About (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

(2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (PubChem CID 118708442) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
PubChem CID118708442
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC3CCC(C3)C2)cc1
InChIInChI=1S/C34H40N2O4/c1-2-16-40-32-15-10-25(19-29(34(38)39)18-24-6-4-3-5-7-24)20-30(32)21-35-33(37)28-11-13-31(14-12-28)36-22-26-8-9-27(17-26)23-36/h3-7,10-15,20,26-27,29H,2,8-9,16-19,21-23H2,1H3,(H,35,37)(H,38,39)/t26?,27?,29-/m1/s1
InChIKeySOCVTCXYXPQYPF-VMJMFXBVSA-N
XLogP6.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid
CID 56929502
(2R)-2-[[3-[[[4-(8-azabicyclo[3.2.1]octan-8-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 102313442
(2R)-2-[[3-[[[4-(azocan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 102313443
(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid
CID 118708440
(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 118708441
(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
4-methoxy-3-(4-methoxyphenyl)-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063180
4'-hydroxy-6-methoxy-N-(4'-((1-methylpiperidin-4-yl)oxy)-[1,1'-biphenyl]-4-yl)-[1,1'-biphenyl]-3-carboxamide
CID 118063245
2'-Methoxy-5'-((4'-((1-methylpiperidin-4-yl)oxy)-[1,1'-biphenyl]-4-yl)carbamoyl)-[1,1'-biphenyl]-4-yl acetate
CID 118063512
N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524168
(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 102313441
(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 118708437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (CID 118708442) is (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC3CCC(C3)C2)cc1.
What is the InChIKey of (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The InChIKey is SOCVTCXYXPQYPF-VMJMFXBVSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-2-16-40-32-15-10-25(19-29(34(38)39)18-24-6-4-3-5-7-24)20-30(32)21-35-33(37)28-11-13-31(14-12-28)36-22-26-8-9-27(17-26)23-36/h3-7,10-15,20,26-27,29H,2,8-9,16-19,21-23H2,1H3,(H,35,37)(H,38,39)/t26?,27?,29-/m1/s1.
What are the key properties of (2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
(2R)-2-[[3-[[[4-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid has a molecular weight of 540.70 g/mol, XLogP of 6.13, 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-(3-azabicyclo[3.2.1]octan-3-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118708442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).