(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid

C27H31N3O4 — CID 70203909

IUPAC(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
SMILESCC(C)C[C@@H](C(=O)Nc1c[nH]c(=O)n1Cc1ccccc1)[C@H](C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-19(2)16-23(22(26(32)33)15-9-14-20-10-5-3-6-11-20)25(31)29-24-17-28-27(34)30(24)18-21-12-7-4-8-13-21/h3-14,17,19,22-23H,15-16,18H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)/b14-9+/t22-,23+/m0/s1
InChIKeyOQQPEYLVKRRBGW-HMXZRNCQSA-N
MW461.56 g/mol
LogP4.63
Rot. Bonds11

About (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid

(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid (PubChem CID 70203909) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
PubChem CID70203909
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
SMILESCC(C)C[C@@H](C(=O)Nc1c[nH]c(=O)n1Cc1ccccc1)[C@H](C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-19(2)16-23(22(26(32)33)15-9-14-20-10-5-3-6-11-20)25(31)29-24-17-28-27(34)30(24)18-21-12-7-4-8-13-21/h3-14,17,19,22-23H,15-16,18H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)/b14-9+/t22-,23+/m0/s1
InChIKeyOQQPEYLVKRRBGW-HMXZRNCQSA-N
XLogP4.63
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 86757335
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide
CID 173284825
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
CID 173203065
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231807
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 160535226

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The IUPAC name of (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid (CID 70203909) is (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid.
What is the SMILES notation for (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The canonical SMILES for (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid is CC(C)C[C@@H](C(=O)Nc1c[nH]c(=O)n1Cc1ccccc1)[C@H](C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
The InChIKey is OQQPEYLVKRRBGW-HMXZRNCQSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19(2)16-23(22(26(32)33)15-9-14-20-10-5-3-6-11-20)25(31)29-24-17-28-27(34)30(24)18-21-12-7-4-8-13-21/h3-14,17,19,22-23H,15-16,18H2,1-2H3,(H,28,34)(H,29,31)(H,32,33)/b14-9+/t22-,23+/m0/s1.
What are the key properties of (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid?
(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid is sourced from PubChem (CID 70203909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).