(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid

C26H26F6N6O5 — CID 87406998

IUPAC(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
SMILESCN(C)[C@@H](CCNC(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H26F6N6O5/c1-37(2)19(23(40)41)11-12-33-22(39)21-35-20(14-38(21)13-15-3-5-16(6-4-15)25(27,28)29)36-24(42)34-17-7-9-18(10-8-17)43-26(30,31)32/h3-10,14,19H,11-13H2,1-2H3,(H,33,39)(H,40,41)(H2,34,36,42)/t19-/m0/s1
InChIKeyYOGWUTVHXHWCNS-IBGZPJMESA-N
MW616.52 g/mol
LogP4.63
Rot. Bonds11

About (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid

(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid (PubChem CID 87406998) has the molecular formula C26H26F6N6O5 and a molecular weight of 616.52 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
PubChem CID87406998
Molecular FormulaC26H26F6N6O5
Molecular Weight616.52 g/mol
Exact Mass616.19
IUPAC Name(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid
SMILESCN(C)[C@@H](CCNC(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H26F6N6O5/c1-37(2)19(23(40)41)11-12-33-22(39)21-35-20(14-38(21)13-15-3-5-16(6-4-15)25(27,28)29)36-24(42)34-17-7-9-18(10-8-17)43-26(30,31)32/h3-10,14,19H,11-13H2,1-2H3,(H,33,39)(H,40,41)(H2,34,36,42)/t19-/m0/s1
InChIKeyYOGWUTVHXHWCNS-IBGZPJMESA-N
XLogP4.63
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic 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-[methyl-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 2-chloroacetate
CID 88886430
1-benzyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421929
1-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763872
2-[[4-[[4-(1,1-difluoroprop-2-enoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]ethyl 3-methyl-5-(methylidene-λ3-iodanyl)-3-[2-(methylidene-λ3-iodanyl)ethyl]pentanoate
CID 147965033
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421757
1-[2-[4-[4-[hydroxy(oxido)amino]phenyl]piperazine-1-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 143282280
N-[2-(cyclopropylamino)ethyl]-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421758
1-(3,3-dichloroprop-2-enyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxylic acid
CID 59421771
1-(3,3-dichloroprop-2-enyl)-N-(1-hydroxypropan-2-yl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421830
1-butyl-N-(3-pyrazol-1-ylpropyl)-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421875
N-(3-imidazol-1-ylpropyl)-1-(2-phenoxyethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
CID 59421857
4-[[2-(aminomethyl)-4-chlorophenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
CID 175254749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid (CID 87406998) is (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid is CN(C)[C@@H](CCNC(=O)c1nc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid?
The InChIKey is YOGWUTVHXHWCNS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26F6N6O5/c1-37(2)19(23(40)41)11-12-33-22(39)21-35-20(14-38(21)13-15-3-5-16(6-4-15)25(27,28)29)36-24(42)34-17-7-9-18(10-8-17)43-26(30,31)32/h3-10,14,19H,11-13H2,1-2H3,(H,33,39)(H,40,41)(H2,34,36,42)/t19-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid?
(2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid has a molecular weight of 616.52 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-[[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 87406998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).