(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

C31H36N4O3S — CID 54017840

IUPAC(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC(c2cnc[nH]2)C2CC=C(C)C(C)=C2C)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C31H36N4O3S/c1-19-10-12-24(21(3)20(19)2)29(28-17-32-18-33-28)34-23-11-13-25(26(16-23)22-8-6-5-7-9-22)30(36)35-27(31(37)38)14-15-39-4/h5-11,13,16-18,24,27,29,34H,12,14-15H2,1-4H3,(H,32,33)(H,35,36)(H,37,38)/t24?,27-,29?/m0/s1
InChIKeyKWVFZNPAHULCBH-CIARAPGSSA-N
MW544.72 g/mol
LogP6.47
Rot. Bonds11

About (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 54017840) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID54017840
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC(c2cnc[nH]2)C2CC=C(C)C(C)=C2C)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C31H36N4O3S/c1-19-10-12-24(21(3)20(19)2)29(28-17-32-18-33-28)34-23-11-13-25(26(16-23)22-8-6-5-7-9-22)30(36)35-27(31(37)38)14-15-39-4/h5-11,13,16-18,24,27,29,34H,12,14-15H2,1-4H3,(H,32,33)(H,35,36)(H,37,38)/t24?,27-,29?/m0/s1
InChIKeyKWVFZNPAHULCBH-CIARAPGSSA-N
XLogP6.47
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
(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)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
(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-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234
3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
CID 20623660
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (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) is (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(NC(c2cnc[nH]2)C2CC=C(C)C(C)=C2C)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KWVFZNPAHULCBH-CIARAPGSSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-19-10-12-24(21(3)20(19)2)29(28-17-32-18-33-28)34-23-11-13-25(26(16-23)22-8-6-5-7-9-22)30(36)35-27(31(37)38)14-15-39-4/h5-11,13,16-18,24,27,29,34H,12,14-15H2,1-4H3,(H,32,33)(H,35,36)(H,37,38)/t24?,27-,29?/m0/s1.
What are the key properties of (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 544.72 g/mol, XLogP of 6.47, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54017840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).