N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide

C27H26F5N5O5 — CID 166170386

IUPACN-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide
SMILESCC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C27H26F5N5O5/c1-13(2)7-20(37-27(41)26(40)35-18-6-4-3-5-15(18)28)25(39)36-19(8-14-10-33-12-34-14)21(38)11-42-24-22(31)16(29)9-17(30)23(24)32/h3-6,9-10,12-13,19-20H,7-8,11H2,1-2H3,(H,33,34)(H,35,40)(H,36,39)(H,37,41)/t19-,20+/m1/s1
InChIKeyAHVOMXFXZKCSNB-UXHICEINSA-N
MW595.53 g/mol
LogP2.95
Rot. Bonds12

About N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide

N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide (PubChem CID 166170386) has the molecular formula C27H26F5N5O5 and a molecular weight of 595.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide
PubChem CID166170386
Molecular FormulaC27H26F5N5O5
Molecular Weight595.53 g/mol
Exact Mass595.19
IUPAC NameN-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide
SMILESCC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C27H26F5N5O5/c1-13(2)7-20(37-27(41)26(40)35-18-6-4-3-5-15(18)28)25(39)36-19(8-14-10-33-12-34-14)21(38)11-42-24-22(31)16(29)9-17(30)23(24)32/h3-6,9-10,12-13,19-20H,7-8,11H2,1-2H3,(H,33,34)(H,35,40)(H,36,39)(H,37,41)/t19-,20+/m1/s1
InChIKeyAHVOMXFXZKCSNB-UXHICEINSA-N
XLogP2.95
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.53
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide with MolForge

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Related Compounds

(3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 157266240
N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170299
N-(2,3-dimethylphenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170003
(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(1H-pyrrol-2-yl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 11512588
N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170094
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 10232587
(4S)-4-[[(2S)-2-[[2-(2-cyanoanilino)-2-oxoacetyl]amino]propanoyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
CID 155090145
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583
(2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid
CID 144960939
[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate
CID 175537628
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145453618
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid
CID 46905370

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide?
The IUPAC name of N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide (CID 166170386) is N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide.
What is the SMILES notation for N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide?
The canonical SMILES for N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide is CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide?
The InChIKey is AHVOMXFXZKCSNB-UXHICEINSA-N. The full InChI is InChI=1S/C27H26F5N5O5/c1-13(2)7-20(37-27(41)26(40)35-18-6-4-3-5-15(18)28)25(39)36-19(8-14-10-33-12-34-14)21(38)11-42-24-22(31)16(29)9-17(30)23(24)32/h3-6,9-10,12-13,19-20H,7-8,11H2,1-2H3,(H,33,34)(H,35,40)(H,36,39)(H,37,41)/t19-,20+/m1/s1.
What are the key properties of N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide?
N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide has a molecular weight of 595.53 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N'-[(2S)-1-[[(2R)-1-(1H-imidazol-5-yl)-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]oxamide is sourced from PubChem (CID 166170386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).