[(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C34H35F3N2O9 — CID 18639969

IUPAC[(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)OCc1ccccc1)C(OC1CCCCO1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H35F3N2O9/c35-34(36,37)32(42)38-26(30(40)45-20-23-12-4-1-5-13-23)22-46-31(41)28(39-33(43)47-21-24-14-6-2-7-15-24)29(25-16-8-3-9-17-25)48-27-18-10-11-19-44-27/h1-9,12-17,26-29H,10-11,18-22H2,(H,38,42)(H,39,43)/t26-,27?,28?,29?/m0/s1
InChIKeySTPOMXFFJPPBEG-ADHPVOFISA-N
MW672.65 g/mol
LogP4.90
Rot. Bonds14

About [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 18639969) has the molecular formula C34H35F3N2O9 and a molecular weight of 672.65 g/mol. Its IUPAC name is [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID18639969
Molecular FormulaC34H35F3N2O9
Molecular Weight672.65 g/mol
Exact Mass672.23
IUPAC Name[(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)OCc1ccccc1)C(OC1CCCCO1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H35F3N2O9/c35-34(36,37)32(42)38-26(30(40)45-20-23-12-4-1-5-13-23)22-46-31(41)28(39-33(43)47-21-24-14-6-2-7-15-24)29(25-16-8-3-9-17-25)48-27-18-10-11-19-44-27/h1-9,12-17,26-29H,10-11,18-22H2,(H,38,42)(H,39,43)/t26-,27?,28?,29?/m0/s1
InChIKeySTPOMXFFJPPBEG-ADHPVOFISA-N
XLogP4.90
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate 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)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 18639969) is [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(C(=O)OC[C@H](NC(=O)C(F)(F)F)C(=O)OCc1ccccc1)C(OC1CCCCO1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is STPOMXFFJPPBEG-ADHPVOFISA-N. The full InChI is InChI=1S/C34H35F3N2O9/c35-34(36,37)32(42)38-26(30(40)45-20-23-12-4-1-5-13-23)22-46-31(41)28(39-33(43)47-21-24-14-6-2-7-15-24)29(25-16-8-3-9-17-25)48-27-18-10-11-19-44-27/h1-9,12-17,26-29H,10-11,18-22H2,(H,38,42)(H,39,43)/t26-,27?,28?,29?/m0/s1.
What are the key properties of [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 672.65 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxo-3-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] 3-(oxan-2-yloxy)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 18639969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).