(2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid

C25H28N4O6 — CID 70362709

IUPAC(2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cn(O)cn1)C(=O)O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIInChI=1S/C25H28N4O6/c30-23(28-8-10-35-11-9-28)13-19(12-18-6-3-5-17-4-1-2-7-21(17)18)24(31)27-22(25(32)33)14-20-15-29(34)16-26-20/h1-7,15-16,19,22,34H,8-14H2,(H,27,31)(H,32,33)/t19?,22-/m0/s1
InChIKeyGGBXSFLZBJPQEG-BPARTEKVSA-N
MW480.52 g/mol
LogP1.49
Rot. Bonds9

About (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid

(2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 70362709) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid
PubChem CID70362709
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cn(O)cn1)C(=O)O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIInChI=1S/C25H28N4O6/c30-23(28-8-10-35-11-9-28)13-19(12-18-6-3-5-17-4-1-2-7-21(17)18)24(31)27-22(25(32)33)14-20-15-29(34)16-26-20/h1-7,15-16,19,22,34H,8-14H2,(H,27,31)(H,32,33)/t19?,22-/m0/s1
InChIKeyGGBXSFLZBJPQEG-BPARTEKVSA-N
XLogP1.49
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
CID 70362710
4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 19933009
4-[(2R)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propyl]imidazole-1-carboxylic acid
CID 57031053
(2S)-3-[[6-amino-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-2-hydroxy-5-methylhexanoic acid
CID 70052295
[(1S)-2-methoxy-2-oxo-1-phenylethyl] (2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 14523338
(3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide
CID 14540342
propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
CID 102059571
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(4-aminopiperidin-1-yl)-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 70043239
propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate
CID 70362705
(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-imidazol-1-yl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
CID 67720610
(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
CID 18607227

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid (CID 70362709) is (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1cn(O)cn1)C(=O)O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12.
What is the InChIKey of (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is GGBXSFLZBJPQEG-BPARTEKVSA-N. The full InChI is InChI=1S/C25H28N4O6/c30-23(28-8-10-35-11-9-28)13-19(12-18-6-3-5-17-4-1-2-7-21(17)18)24(31)27-22(25(32)33)14-20-15-29(34)16-26-20/h1-7,15-16,19,22,34H,8-14H2,(H,27,31)(H,32,33)/t19?,22-/m0/s1.
What are the key properties of (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid?
(2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 480.52 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 70362709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).