(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate

C25H30N4O6 — CID 70362710

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
SMILESO.O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIInChI=1S/C25H28N4O5.H2O/c30-23(29-8-10-34-11-9-29)13-19(12-18-6-3-5-17-4-1-2-7-21(17)18)24(31)28-22(25(32)33)14-20-15-26-16-27-20;/h1-7,15-16,19,22H,8-14H2,(H,26,27)(H,28,31)(H,32,33);1H2/t19?,22-;/m0./s1
InChIKeyFNLCHQMHLQXHDK-AWGHRKLTSA-N
MW482.54 g/mol
LogP0.96
Rot. Bonds9

About (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate

(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate (PubChem CID 70362710) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
PubChem CID70362710
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
SMILESO.O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIInChI=1S/C25H28N4O5.H2O/c30-23(29-8-10-34-11-9-29)13-19(12-18-6-3-5-17-4-1-2-7-21(17)18)24(31)28-22(25(32)33)14-20-15-26-16-27-20;/h1-7,15-16,19,22H,8-14H2,(H,26,27)(H,28,31)(H,32,33);1H2/t19?,22-;/m0./s1
InChIKeyFNLCHQMHLQXHDK-AWGHRKLTSA-N
XLogP0.96
TPSA156.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
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
(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
CID 18607227
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)-3-(1-hydroxyimidazol-4-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid
CID 70362709
methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
CID 15924139
N-[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593532
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 22845082
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 62968160
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate (CID 70362710) is (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate is O.O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate?
The InChIKey is FNLCHQMHLQXHDK-AWGHRKLTSA-N. The full InChI is InChI=1S/C25H28N4O5.H2O/c30-23(29-8-10-34-11-9-29)13-19(12-18-6-3-5-17-4-1-2-7-21(17)18)24(31)28-22(25(32)33)14-20-15-26-16-27-20;/h1-7,15-16,19,22H,8-14H2,(H,26,27)(H,28,31)(H,32,33);1H2/t19?,22-;/m0./s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate?
(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate has a molecular weight of 482.54 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate is sourced from PubChem (CID 70362710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).