(2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid

C43H65N3O2 — CID 24851217

IUPAC(2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid
SMILESO=C(O)[C@@H](c1ccccc1)[C@@H](CCCCCCCCCCCCc1cccnc1)NCCCCCCCCCCCCc1cccnc1
InChIInChI=1S/C43H65N3O2/c47-43(48)42(40-30-20-17-21-31-40)41(32-22-15-11-7-2-1-5-9-13-18-26-38-28-24-33-44-36-38)46-35-23-16-12-8-4-3-6-10-14-19-27-39-29-25-34-45-37-39/h17,20-21,24-25,28-31,33-34,36-37,41-42,46H,1-16,18-19,22-23,26-27,32,35H2,(H,47,48)/t41-,42+/m1/s1
InChIKeyBCSJAFCNSRXOOE-HLFYWILQSA-N
MW656.01 g/mol
LogP11.28
Rot. Bonds30

About (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid

(2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid (PubChem CID 24851217) has the molecular formula C43H65N3O2 and a molecular weight of 656.01 g/mol. Its IUPAC name is (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid
PubChem CID24851217
Molecular FormulaC43H65N3O2
Molecular Weight656.01 g/mol
Exact Mass655.51
IUPAC Name(2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid
SMILESO=C(O)[C@@H](c1ccccc1)[C@@H](CCCCCCCCCCCCc1cccnc1)NCCCCCCCCCCCCc1cccnc1
InChIInChI=1S/C43H65N3O2/c47-43(48)42(40-30-20-17-21-31-40)41(32-22-15-11-7-2-1-5-9-13-18-26-38-28-24-33-44-36-38)46-35-23-16-12-8-4-3-6-10-14-19-27-39-29-25-34-45-37-39/h17,20-21,24-25,28-31,33-34,36-37,41-42,46H,1-16,18-19,22-23,26-27,32,35H2,(H,47,48)/t41-,42+/m1/s1
InChIKeyBCSJAFCNSRXOOE-HLFYWILQSA-N
XLogP11.28
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.01
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid?
The IUPAC name of (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid (CID 24851217) is (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid.
What is the SMILES notation for (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid?
The canonical SMILES for (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid is O=C(O)[C@@H](c1ccccc1)[C@@H](CCCCCCCCCCCCc1cccnc1)NCCCCCCCCCCCCc1cccnc1.
What is the InChIKey of (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid?
The InChIKey is BCSJAFCNSRXOOE-HLFYWILQSA-N. The full InChI is InChI=1S/C43H65N3O2/c47-43(48)42(40-30-20-17-21-31-40)41(32-22-15-11-7-2-1-5-9-13-18-26-38-28-24-33-44-36-38)46-35-23-16-12-8-4-3-6-10-14-19-27-39-29-25-34-45-37-39/h17,20-21,24-25,28-31,33-34,36-37,41-42,46H,1-16,18-19,22-23,26-27,32,35H2,(H,47,48)/t41-,42+/m1/s1.
What are the key properties of (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid?
(2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid has a molecular weight of 656.01 g/mol, XLogP of 11.28, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-phenyl-15-pyridin-3-yl-3-(12-pyridin-3-yldodecylamino)pentadecanoic acid is sourced from PubChem (CID 24851217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).