2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C26H33N3O5 — CID 91149853

IUPAC2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(33)29(19-23(31)32)18-22(30)27-14-16-28(17-15-27)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,24H,14-19H2,1-3H3,(H,31,32)
InChIKeyZWIDEBPTFTYPSJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.24
Rot. Bonds7

About 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 91149853) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID91149853
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(33)29(19-23(31)32)18-22(30)27-14-16-28(17-15-27)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,24H,14-19H2,1-3H3,(H,31,32)
InChIKeyZWIDEBPTFTYPSJ-UHFFFAOYSA-N
XLogP3.24
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylprop-2-enamide
CID 166406509
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
5-(4-benzhydrylpiperazin-1-yl)-3-methyl-5-oxopentanamide
CID 70074590
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
tert-butyl N-[(Z)-2-[dimethyl(phenyl)silyl]but-2-enyl]-N-(2-morpholin-4-yl-2-oxoethyl)carbamate
CID 10550707
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 91149853) is 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is ZWIDEBPTFTYPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-26(2,3)34-25(33)29(19-23(31)32)18-22(30)27-14-16-28(17-15-27)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,24H,14-19H2,1-3H3,(H,31,32).
What are the key properties of 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 91149853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).