N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

C27H37F2N5O3 — CID 163773821

IUPACN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C27H37F2N5O3/c1-16-7-6-12-34(16)24(36)14-21(32-23(35)10-11-27(3,4)5)26(37)31-17(2)25-30-15-22(33-25)19-9-8-18(28)13-20(19)29/h8-9,13,16-17,21H,6-7,10-12,14-15H2,1-5H3,(H,31,37)(H,32,35)/t16-,17-,21-/m0/s1
InChIKeyMIRHNQQSEKIFEQ-FIKGOQFSSA-N
MW517.62 g/mol
LogP3.38
Rot. Bonds9

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 163773821) has the molecular formula C27H37F2N5O3 and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
PubChem CID163773821
Molecular FormulaC27H37F2N5O3
Molecular Weight517.62 g/mol
Exact Mass517.29
IUPAC NameN-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C27H37F2N5O3/c1-16-7-6-12-34(16)24(36)14-21(32-23(35)10-11-27(3,4)5)26(37)31-17(2)25-30-15-22(33-25)19-9-8-18(28)13-20(19)29/h8-9,13,16-17,21H,6-7,10-12,14-15H2,1-5H3,(H,31,37)(H,32,35)/t16-,17-,21-/m0/s1
InChIKeyMIRHNQQSEKIFEQ-FIKGOQFSSA-N
XLogP3.38
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-acetamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 57806931
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dihydroimidazo[1,2-a]pyrimidine-2-carboxamide
CID 68265403
(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-[amino(phenyl)methylidene]pyrrolidine-2-carboxamide
CID 143729983
N-(1-amino-4,4-dimethyl-1-oxopentan-2-yl)-4-[[butyl(methyl)amino]methyl]-2-(3,4-difluorophenyl)-3H-pyrrole-5-carboxamide
CID 145538733
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 163427647
(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
CID 163437711
N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 163463797
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-pyrrolidin-1-ylbutan-2-yl]-4,4-dimethylpentanamide
CID 163627079
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
CID 163793916
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide
CID 163860658
(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
CID 163969551
(2S)-2-(3-cyclopropylpropanoylamino)-N-[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide
CID 163973654

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 163773821) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)C1=NCC(c2ccc(F)cc2F)=N1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
The InChIKey is MIRHNQQSEKIFEQ-FIKGOQFSSA-N. The full InChI is InChI=1S/C27H37F2N5O3/c1-16-7-6-12-34(16)24(36)14-21(32-23(35)10-11-27(3,4)5)26(37)31-17(2)25-30-15-22(33-25)19-9-8-18(28)13-20(19)29/h8-9,13,16-17,21H,6-7,10-12,14-15H2,1-5H3,(H,31,37)(H,32,35)/t16-,17-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 517.62 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 163773821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).