2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid

C25H28N4O5 — CID 67421762

IUPAC2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCOC(=O)[C@H](Cc1cncn1Cc1ccccc1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C25H28N4O5/c1-34-25(33)22(12-21-13-26-18-29(21)15-20-10-6-3-7-11-20)27-23(30)16-28(17-24(31)32)14-19-8-4-2-5-9-19/h2-11,13,18,22H,12,14-17H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyNDVQIXJIGBBHPZ-QFIPXVFZSA-N
MW464.52 g/mol
LogP1.72
Rot. Bonds12

About 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid

2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 67421762) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
PubChem CID67421762
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
SMILESCOC(=O)[C@H](Cc1cncn1Cc1ccccc1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C25H28N4O5/c1-34-25(33)22(12-21-13-26-18-29(21)15-20-10-6-3-7-11-20)27-23(30)16-28(17-24(31)32)14-19-8-4-2-5-9-19/h2-11,13,18,22H,12,14-17H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyNDVQIXJIGBBHPZ-QFIPXVFZSA-N
XLogP1.72
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
2-[[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(naphthalen-2-ylmethyl)amino]acetic acid
CID 67411077
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 23573212
5-[[1-carboxy-2-[3-[(3-chlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 90732210
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
(2S)-3-[3-(phenylmethoxycarbonylamino)imidazol-4-yl]-2-(propanoylamino)propanoic acid
CID 174753981
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
2-[[1-cyclopentyloxy-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573096
methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate
CID 54105453

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid (CID 67421762) is 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid is COC(=O)[C@H](Cc1cncn1Cc1ccccc1)NC(=O)CN(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
The InChIKey is NDVQIXJIGBBHPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-34-25(33)22(12-21-13-26-18-29(21)15-20-10-6-3-7-11-20)27-23(30)16-28(17-24(31)32)14-19-8-4-2-5-9-19/h2-11,13,18,22H,12,14-17H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid?
2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 464.52 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[[(2S)-3-(3-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 67421762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).