tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate

C32H40N2O6 — CID 101142994

IUPACtert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40N2O6/c1-21(35)25(29(37)39-31(3,4)5)19-33-27(23-15-11-9-12-16-23)28(24-17-13-10-14-18-24)34-20-26(22(2)36)30(38)40-32(6,7)8/h9-20,25-28H,1-8H3/b33-19+,34-20+/t25?,26?,27-,28-/m0/s1
InChIKeyMRCAZUDOTWKGMH-UOQYFZROSA-N
MW548.68 g/mol
LogP5.70
Rot. Bonds11

About tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate

tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate (PubChem CID 101142994) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate
PubChem CID101142994
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Nametert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40N2O6/c1-21(35)25(29(37)39-31(3,4)5)19-33-27(23-15-11-9-12-16-23)28(24-17-13-10-14-18-24)34-20-26(22(2)36)30(38)40-32(6,7)8/h9-20,25-28H,1-8H3/b33-19+,34-20+/t25?,26?,27-,28-/m0/s1
InChIKeyMRCAZUDOTWKGMH-UOQYFZROSA-N
XLogP5.70
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate 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 tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate (CID 101142994) is tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate is CC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)C(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
The InChIKey is MRCAZUDOTWKGMH-UOQYFZROSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-21(35)25(29(37)39-31(3,4)5)19-33-27(23-15-11-9-12-16-23)28(24-17-13-10-14-18-24)34-20-26(22(2)36)30(38)40-32(6,7)8/h9-20,25-28H,1-8H3/b33-19+,34-20+/t25?,26?,27-,28-/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate?
tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate has a molecular weight of 548.68 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 101142994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).