[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium

C24H36N5O6+ — CID 88520782

IUPAC[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
SMILESCOCCO[N+](C)(CCOC)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C24H35N5O6/c1-29(9-10-33-2,35-12-11-34-3)22(30)14-19(13-18-7-5-4-6-8-18)24(32)28-21(23(25)31)15-20-16-26-17-27-20/h4-8,16-17,19,21H,9-15H2,1-3H3,(H3-,25,26,27,28,31,32)/p+1
InChIKeyMNESFDOZOGJOIV-UHFFFAOYSA-O
MW490.58 g/mol
LogP0.37
Rot. Bonds16

About [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium

[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium (PubChem CID 88520782) has the molecular formula C24H36N5O6+ and a molecular weight of 490.58 g/mol. Its IUPAC name is [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium.

Molecular Properties

Compound Name[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
PubChem CID88520782
Molecular FormulaC24H36N5O6+
Molecular Weight490.58 g/mol
Exact Mass490.27
IUPAC Name[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
SMILESCOCCO[N+](C)(CCOC)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C24H35N5O6/c1-29(9-10-33-2,35-12-11-34-3)22(30)14-19(13-18-7-5-4-6-8-18)24(32)28-21(23(25)31)15-20-16-26-17-27-20/h4-8,16-17,19,21H,9-15H2,1-3H3,(H3-,25,26,27,28,31,32)/p+1
InChIKeyMNESFDOZOGJOIV-UHFFFAOYSA-O
XLogP0.37
TPSA145.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium with MolForge

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Related Compounds

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-[2-(2-methoxyethoxymethoxy)ethyl]-N'-methylbutanediamide
CID 70044740
[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
CID 54077704
(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
CID 67934444
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-N'-morpholin-4-ylbutanediamide
CID 70044806
(2S)-2-[[(2R)-2-benzyl-4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052825
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657313
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002

Frequently Asked Questions

What is the IUPAC name of [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
The IUPAC name of [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium (CID 88520782) is [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium.
What is the SMILES notation for [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
The canonical SMILES for [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium is COCCO[N+](C)(CCOC)C(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
The InChIKey is MNESFDOZOGJOIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H35N5O6/c1-29(9-10-33-2,35-12-11-34-3)22(30)14-19(13-18-7-5-4-6-8-18)24(32)28-21(23(25)31)15-20-16-26-17-27-20/h4-8,16-17,19,21H,9-15H2,1-3H3,(H3-,25,26,27,28,31,32)/p+1.
What are the key properties of [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium has a molecular weight of 490.58 g/mol, XLogP of 0.37, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium is sourced from PubChem (CID 88520782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).