2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate

C24H23FN4O3 — CID 155543579

IUPAC2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C24H23FN4O3/c1-16(2)14-32-24(31)22(13-29-10-9-27-15-29)28-23(30)20-8-7-19(11-21(20)25)18-5-3-17(12-26)4-6-18/h3-11,15-16,22H,13-14H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyWFYZXDYKNDHKAD-QFIPXVFZSA-N
MW434.47 g/mol
LogP3.56
Rot. Bonds8

About 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate

2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate (PubChem CID 155543579) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
PubChem CID155543579
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
SMILESCC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C24H23FN4O3/c1-16(2)14-32-24(31)22(13-29-10-9-27-15-29)28-23(30)20-8-7-19(11-21(20)25)18-5-3-17(12-26)4-6-18/h3-11,15-16,22H,13-14H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyWFYZXDYKNDHKAD-QFIPXVFZSA-N
XLogP3.56
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-phenylbenzamide
CID 47036680
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
CID 134154971
2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175043564
2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
CID 175046914
2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175039193
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134145234
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582
2-fluoro-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422583
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
CID 71981977

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate (CID 155543579) is 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate is CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate?
The InChIKey is WFYZXDYKNDHKAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-16(2)14-32-24(31)22(13-29-10-9-27-15-29)28-23(30)20-8-7-19(11-21(20)25)18-5-3-17(12-26)4-6-18/h3-11,15-16,22H,13-14H2,1-2H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate?
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate has a molecular weight of 434.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate is sourced from PubChem (CID 155543579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).