(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C25H26N2O5 — CID 163225688

IUPAC(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)c1ccc(C3(c4ccccc4)COC3)cc1)[C@H](C(=O)O)C2
InChIInChI=1S/C25H26N2O5/c1-24-11-19(23(30)31)27(20(24)12-24)21(28)13-26-22(29)16-7-9-18(10-8-16)25(14-32-15-25)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,26,29)(H,30,31)/t19-,20-,24+/m0/s1
InChIKeyHHDBVXQIKVUEMW-MZLICYQSSA-N
MW434.49 g/mol
LogP2.20
Rot. Bonds6

About (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 163225688) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID163225688
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)c1ccc(C3(c4ccccc4)COC3)cc1)[C@H](C(=O)O)C2
InChIInChI=1S/C25H26N2O5/c1-24-11-19(23(30)31)27(20(24)12-24)21(28)13-26-22(29)16-7-9-18(10-8-16)25(14-32-15-25)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,26,29)(H,30,31)/t19-,20-,24+/m0/s1
InChIKeyHHDBVXQIKVUEMW-MZLICYQSSA-N
XLogP2.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic 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 (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 163225688) is (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@@]12C[C@@H]1N(C(=O)CNC(=O)c1ccc(C3(c4ccccc4)COC3)cc1)[C@H](C(=O)O)C2.
What is the InChIKey of (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is HHDBVXQIKVUEMW-MZLICYQSSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-24-11-19(23(30)31)27(20(24)12-24)21(28)13-26-22(29)16-7-9-18(10-8-16)25(14-32-15-25)17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,26,29)(H,30,31)/t19-,20-,24+/m0/s1.
What are the key properties of (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 163225688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).