(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

C35H44N2O4 — CID 118708437

IUPAC(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCCC2)cc1
InChIInChI=1S/C35H44N2O4/c1-2-22-41-33-19-14-28(24-30(35(39)40)23-27-12-8-7-9-13-27)25-31(33)26-36-34(38)29-15-17-32(18-16-29)37-20-10-5-3-4-6-11-21-37/h7-9,12-19,25,30H,2-6,10-11,20-24,26H2,1H3,(H,36,38)(H,39,40)/t30-/m1/s1
InChIKeyLEXLSPDBTSINAM-SSEXGKCCSA-N
MW556.75 g/mol
LogP7.05
Rot. Bonds12

About (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (PubChem CID 118708437) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
PubChem CID118708437
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Name(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCCC2)cc1
InChIInChI=1S/C35H44N2O4/c1-2-22-41-33-19-14-28(24-30(35(39)40)23-27-12-8-7-9-13-27)25-31(33)26-36-34(38)29-15-17-32(18-16-29)37-20-10-5-3-4-6-11-21-37/h7-9,12-19,25,30H,2-6,10-11,20-24,26H2,1H3,(H,36,38)(H,39,40)/t30-/m1/s1
InChIKeyLEXLSPDBTSINAM-SSEXGKCCSA-N
XLogP7.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.05
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-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (CID 118708437) is (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCCC2)cc1.
What is the InChIKey of (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The InChIKey is LEXLSPDBTSINAM-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-2-22-41-33-19-14-28(24-30(35(39)40)23-27-12-8-7-9-13-27)25-31(33)26-36-34(38)29-15-17-32(18-16-29)37-20-10-5-3-4-6-11-21-37/h7-9,12-19,25,30H,2-6,10-11,20-24,26H2,1H3,(H,36,38)(H,39,40)/t30-/m1/s1.
What are the key properties of (2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
(2R)-2-[[3-[[[4-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid has a molecular weight of 556.75 g/mol, XLogP of 7.05, 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-(azonan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 118708437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).