(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

C24H25F3N4O5S — CID 11519484

IUPAC(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S.C2HF3O2/c1-30-10-9-20(22(28)29)26-21(27)18-8-7-16(24-13-17-12-23-14-25-17)11-19(18)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,11-12,14,20,24H,9-10,13H2,1H3,(H,23,25)(H,26,27)(H,28,29);(H,6,7)/t20-;/m0./s1
InChIKeyAKMMPXICPWQJDB-BDQAORGHSA-N
MW538.55 g/mol
LogP4.26
Rot. Bonds10

About (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11519484) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11519484
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Name(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O3S.C2HF3O2/c1-30-10-9-20(22(28)29)26-21(27)18-8-7-16(24-13-17-12-23-14-25-17)11-19(18)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,11-12,14,20,24H,9-10,13H2,1H3,(H,23,25)(H,26,27)(H,28,29);(H,6,7)/t20-;/m0./s1
InChIKeyAKMMPXICPWQJDB-BDQAORGHSA-N
XLogP4.26
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
CID 20623660
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-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263
2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 70037912
(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 142832385
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
CID 59927003
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
(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
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (CID 11519484) is (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is CSCC[C@H](NC(=O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKMMPXICPWQJDB-BDQAORGHSA-N. The full InChI is InChI=1S/C22H24N4O3S.C2HF3O2/c1-30-10-9-20(22(28)29)26-21(27)18-8-7-16(24-13-17-12-23-14-25-17)11-19(18)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,11-12,14,20,24H,9-10,13H2,1H3,(H,23,25)(H,26,27)(H,28,29);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.55 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11519484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).