benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate

C32H35N5O5 — CID 59103089

IUPACbenzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)OCc2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C32H35N5O5/c1-32(2,33)31(40)35-26(21-41-19-23-12-6-3-7-13-23)29(38)36-27-18-37(22-34-27)28(25-16-10-5-11-17-25)30(39)42-20-24-14-8-4-9-15-24/h3-18,22,26,28H,19-21,33H2,1-2H3,(H,35,40)(H,36,38)/t26-,28?/m1/s1
InChIKeyMEMZTRXQCLDVAT-HSLSYKTRSA-N
MW569.66 g/mol
LogP3.59
Rot. Bonds13

About benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate

benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate (PubChem CID 59103089) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate
PubChem CID59103089
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Namebenzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)OCc2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C32H35N5O5/c1-32(2,33)31(40)35-26(21-41-19-23-12-6-3-7-13-23)29(38)36-27-18-37(22-34-27)28(25-16-10-5-11-17-25)30(39)42-20-24-14-8-4-9-15-24/h3-18,22,26,28H,19-21,33H2,1-2H3,(H,35,40)(H,36,38)/t26-,28?/m1/s1
InChIKeyMEMZTRXQCLDVAT-HSLSYKTRSA-N
XLogP3.59
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-2-methyl-N-[1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711058
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 158691946
2-amino-2-methyl-N-[(2R)-1-[[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 58583537
2-amino-N-[(2R)-1-[[1-[2-(azocan-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;sulfane;dihydrochloride
CID 158468349
2-amino-N-[(2R)-1-[[1-[2-(4-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59976157
2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20711024
2-amino-N-[1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710992
2-amino-2-methyl-N-[1-[[1-[1-(4-methylphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 20711063
methyl 1-[(2S)-2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 10483548
2-amino-N-[1-[[1-[2-(3,3-dimethylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20710988
methyl (2R)-1-[2-[4-[[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 163437871
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-1-phenyl-2-(4-propylpiperidin-1-yl)ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 159609410

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate?
The IUPAC name of benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate (CID 59103089) is benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate.
What is the SMILES notation for benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate?
The canonical SMILES for benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)OCc2ccccc2)c2ccccc2)cn1.
What is the InChIKey of benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate?
The InChIKey is MEMZTRXQCLDVAT-HSLSYKTRSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-32(2,33)31(40)35-26(21-41-19-23-12-6-3-7-13-23)29(38)36-27-18-37(22-34-27)28(25-16-10-5-11-17-25)30(39)42-20-24-14-8-4-9-15-24/h3-18,22,26,28H,19-21,33H2,1-2H3,(H,35,40)(H,36,38)/t26-,28?/m1/s1.
What are the key properties of benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate?
benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate has a molecular weight of 569.66 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate is sourced from PubChem (CID 59103089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).