N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

C20H27F3N4O7 — CID 3857929

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCC(C)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C20H27F3N4O7/c1-9(2)14(16(24)30)27-17(31)19(33)7-12(15(29)13(28)8-19)26-18(32)25-10-3-5-11(6-4-10)34-20(21,22)23/h3-6,9,12-15,28-29,33H,7-8H2,1-2H3,(H2,24,30)(H,27,31)(H2,25,26,32)
InChIKeyVKUIKUMQKMSKRE-UHFFFAOYSA-N
MW492.45 g/mol
LogP-0.05
Rot. Bonds7

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 3857929) has the molecular formula C20H27F3N4O7 and a molecular weight of 492.45 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID3857929
Molecular FormulaC20H27F3N4O7
Molecular Weight492.45 g/mol
Exact Mass492.18
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCC(C)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C20H27F3N4O7/c1-9(2)14(16(24)30)27-17(31)19(33)7-12(15(29)13(28)8-19)26-18(32)25-10-3-5-11(6-4-10)34-20(21,22)23/h3-6,9,12-15,28-29,33H,7-8H2,1-2H3,(H2,24,30)(H,27,31)(H2,25,26,32)
InChIKeyVKUIKUMQKMSKRE-UHFFFAOYSA-N
XLogP-0.05
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7050081
(3R,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7050095
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 7114660
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7134443
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134477
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134483
(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134494
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134500
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134525
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 7134536
(3R,4R,5R)-N-(2-amino-2-oxoethyl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 11866293
(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 11882550

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 3857929) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is CC(C)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is VKUIKUMQKMSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O7/c1-9(2)14(16(24)30)27-17(31)19(33)7-12(15(29)13(28)8-19)26-18(32)25-10-3-5-11(6-4-10)34-20(21,22)23/h3-6,9,12-15,28-29,33H,7-8H2,1-2H3,(H2,24,30)(H,27,31)(H2,25,26,32).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 492.45 g/mol, XLogP of -0.05, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3857929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).