(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

C35H42N2O4 — CID 118708441

IUPAC(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CCC3)cc1
InChIInChI=1S/C35H42N2O4/c1-2-20-41-33-19-14-26(22-28(35(39)40)21-25-8-4-3-5-9-25)23-29(33)24-36-34(38)27-15-17-32(18-16-27)37-30-10-6-11-31(37)13-7-12-30/h3-5,8-9,14-19,23,28,30-31H,2,6-7,10-13,20-22,24H2,1H3,(H,36,38)(H,39,40)/t28-,30?,31?/m1/s1
InChIKeyHTWMBKHFCRGFJX-WHIWCKBPSA-N
MW554.73 g/mol
LogP6.80
Rot. Bonds12

About (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (PubChem CID 118708441) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
PubChem CID118708441
Molecular FormulaC35H42N2O4
Molecular Weight554.73 g/mol
Exact Mass554.31
IUPAC Name(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CCC3)cc1
InChIInChI=1S/C35H42N2O4/c1-2-20-41-33-19-14-26(22-28(35(39)40)21-25-8-4-3-5-9-25)23-29(33)24-36-34(38)27-15-17-32(18-16-27)37-30-10-6-11-31(37)13-7-12-30/h3-5,8-9,14-19,23,28,30-31H,2,6-7,10-13,20-22,24H2,1H3,(H,36,38)(H,39,40)/t28-,30?,31?/m1/s1
InChIKeyHTWMBKHFCRGFJX-WHIWCKBPSA-N
XLogP6.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (CID 118708441) is (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CCC3)cc1.
What is the InChIKey of (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The InChIKey is HTWMBKHFCRGFJX-WHIWCKBPSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-2-20-41-33-19-14-26(22-28(35(39)40)21-25-8-4-3-5-9-25)23-29(33)24-36-34(38)27-15-17-32(18-16-27)37-30-10-6-11-31(37)13-7-12-30/h3-5,8-9,14-19,23,28,30-31H,2,6-7,10-13,20-22,24H2,1H3,(H,36,38)(H,39,40)/t28-,30?,31?/m1/s1.
What are the key properties of (2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
(2R)-2-[[3-[[[4-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid has a molecular weight of 554.73 g/mol, XLogP of 6.80, 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-(9-azabicyclo[3.3.1]nonan-9-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118708441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).