2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

C24H26N4O4S — CID 20623362

IUPAC2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(NC(=O)CCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H26N4O4S/c1-33-12-11-21(24(31)32)28-23(30)19-9-7-17(13-20(19)16-5-3-2-4-6-16)27-22(29)10-8-18-14-25-15-26-18/h2-7,9,13-15,21H,8,10-12H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
InChIKeyRYIATNVXULWMJN-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.58
Rot. Bonds11

About 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623362) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623362
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(NC(=O)CCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H26N4O4S/c1-33-12-11-21(24(31)32)28-23(30)19-9-7-17(13-20(19)16-5-3-2-4-6-16)27-22(29)10-8-18-14-25-15-26-18/h2-7,9,13-15,21H,8,10-12H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
InChIKeyRYIATNVXULWMJN-UHFFFAOYSA-N
XLogP3.58
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623232
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54017840
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
4-butylsulfanyl-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]butanoic acid
CID 20623738
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623362) is 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(NC(=O)CCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RYIATNVXULWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-33-12-11-21(24(31)32)28-23(30)19-9-7-17(13-20(19)16-5-3-2-4-6-16)27-22(29)10-8-18-14-25-15-26-18/h2-7,9,13-15,21H,8,10-12H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 466.56 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).