(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

C26H31F2N5O2 — CID 91613314

IUPAC(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN(C)Cc2ccccc2)cn1
InChIInChI=1S/C26H31F2N5O2/c1-3-7-23(30-25(34)14-20-12-21(27)15-22(28)13-20)26(35)31-24-17-33(18-29-24)11-10-32(2)16-19-8-5-4-6-9-19/h4-6,8-9,12-13,15,17-18,23H,3,7,10-11,14,16H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1
InChIKeyLNINPAGEMGLWFK-QHCPKHFHSA-N
MW483.56 g/mol
LogP3.76
Rot. Bonds12

About (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 91613314) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID91613314
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC Name(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN(C)Cc2ccccc2)cn1
InChIInChI=1S/C26H31F2N5O2/c1-3-7-23(30-25(34)14-20-12-21(27)15-22(28)13-20)26(35)31-24-17-33(18-29-24)11-10-32(2)16-19-8-5-4-6-9-19/h4-6,8-9,12-13,15,17-18,23H,3,7,10-11,14,16H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1
InChIKeyLNINPAGEMGLWFK-QHCPKHFHSA-N
XLogP3.76
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole
CID 158918922
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]pentanamide
CID 11502949
3-[4-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]imidazol-1-yl]butanoic acid
CID 142780612
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-1-phenylpyrazol-3-yl)pentanamide
CID 10251870
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[2-methyl-1-(1-phenylethylamino)propan-2-yl]imidazol-4-yl]pentanamide
CID 11497153
N-(5-benzylpyrimidin-2-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 11385090
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
CID 53327840
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(1-hydroxyethyl)pyrazin-2-yl]pentanamide
CID 86598115
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
CID 54585770
3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid
CID 142997608
N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
CID 158293172
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pentanamide
CID 70343842

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 91613314) is (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN(C)Cc2ccccc2)cn1.
What is the InChIKey of (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is LNINPAGEMGLWFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-3-7-23(30-25(34)14-20-12-21(27)15-22(28)13-20)26(35)31-24-17-33(18-29-24)11-10-32(2)16-19-8-5-4-6-9-19/h4-6,8-9,12-13,15,17-18,23H,3,7,10-11,14,16H2,1-2H3,(H,30,34)(H,31,35)/t23-/m0/s1.
What are the key properties of (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 483.56 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 91613314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).