(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid

C30H37N3O5 — CID 135550511

IUPAC(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](C(=O)N[C@H](C)CC(=O)O)N1C(=O)N(Cc2ccc(/C=C/c3ccccc3)cc2)C(C)(C)C1=O
InChIInChI=1S/C30H37N3O5/c1-20(2)17-25(27(36)31-21(3)18-26(34)35)33-28(37)30(4,5)32(29(33)38)19-24-15-13-23(14-16-24)12-11-22-9-7-6-8-10-22/h6-16,20-21,25H,17-19H2,1-5H3,(H,31,36)(H,34,35)/b12-11+/t21-,25-/m1/s1
InChIKeyJQSPOZCLQBCORI-NVSQWWMQSA-N
MW519.64 g/mol
LogP4.79
Rot. Bonds11

About (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid

(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid (PubChem CID 135550511) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
PubChem CID135550511
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](C(=O)N[C@H](C)CC(=O)O)N1C(=O)N(Cc2ccc(/C=C/c3ccccc3)cc2)C(C)(C)C1=O
InChIInChI=1S/C30H37N3O5/c1-20(2)17-25(27(36)31-21(3)18-26(34)35)33-28(37)30(4,5)32(29(33)38)19-24-15-13-23(14-16-24)12-11-22-9-7-6-8-10-22/h6-16,20-21,25H,17-19H2,1-5H3,(H,31,36)(H,34,35)/b12-11+/t21-,25-/m1/s1
InChIKeyJQSPOZCLQBCORI-NVSQWWMQSA-N
XLogP4.79
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
CID 18758566
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 20714315
3-[[(2S)-3-cyclopropyl-2-[3-[[3-methoxy-4-(phenylcarbamoylamino)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanoic acid
CID 90907524
(2S)-N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide
CID 90876673
N-(4-amino-4-oxobutan-2-yl)-2-[2,4-dioxo-1-[[4-(phenylcarbamoylamino)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-4-methylpentanamide
CID 22459234
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
CID 69083920
(3R)-3-[[(2S)-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
CID 59060214
3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-5-methylhexanoyl]amino]-3-phenylpropanoic acid
CID 163538238
(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoate
CID 131723411
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
CID 160935409
(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide
CID 54174137
5-methyl-3-[[(2S)-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]pentanoyl]amino]hexanoic acid
CID 91366678

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid (CID 135550511) is (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid is CC(C)C[C@H](C(=O)N[C@H](C)CC(=O)O)N1C(=O)N(Cc2ccc(/C=C/c3ccccc3)cc2)C(C)(C)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?
The InChIKey is JQSPOZCLQBCORI-NVSQWWMQSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-20(2)17-25(27(36)31-21(3)18-26(34)35)33-28(37)30(4,5)32(29(33)38)19-24-15-13-23(14-16-24)12-11-22-9-7-6-8-10-22/h6-16,20-21,25H,17-19H2,1-5H3,(H,31,36)(H,34,35)/b12-11+/t21-,25-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid?
(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid has a molecular weight of 519.64 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 135550511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).