(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide

C24H28N4O3 — CID 53343745

IUPAC(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C1N=C(c2ccccc2)NC1=O)C(C)C
InChIInChI=1S/C24H28N4O3/c1-15(2)20(25-16(3)29)23(30)26-19(14-17-10-6-4-7-11-17)21-24(31)28-22(27-21)18-12-8-5-9-13-18/h4-13,15,19-21H,14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28,31)/t19-,20-,21?/m0/s1
InChIKeyKKUQVBZCXHBTMT-AHTKWCMKSA-N
MW420.51 g/mol
LogP1.82
Rot. Bonds8

About (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide

(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide (PubChem CID 53343745) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide
PubChem CID53343745
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C1N=C(c2ccccc2)NC1=O)C(C)C
InChIInChI=1S/C24H28N4O3/c1-15(2)20(25-16(3)29)23(30)26-19(14-17-10-6-4-7-11-17)21-24(31)28-22(27-21)18-12-8-5-9-13-18/h4-13,15,19-21H,14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28,31)/t19-,20-,21?/m0/s1
InChIKeyKKUQVBZCXHBTMT-AHTKWCMKSA-N
XLogP1.82
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 71413189
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
CID 10530197
N-[3-methyl-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]butan-2-yl]acetamide
CID 24637576
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 15296364
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide (CID 53343745) is (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide is CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C1N=C(c2ccccc2)NC1=O)C(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide?
The InChIKey is KKUQVBZCXHBTMT-AHTKWCMKSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15(2)20(25-16(3)29)23(30)26-19(14-17-10-6-4-7-11-17)21-24(31)28-22(27-21)18-12-8-5-9-13-18/h4-13,15,19-21H,14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28,31)/t19-,20-,21?/m0/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide?
(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide has a molecular weight of 420.51 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide is sourced from PubChem (CID 53343745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).