N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide

C21H27F3N4O6 — CID 4650791

IUPACN-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESCC(C)CC(NC(=O)C1=CC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1)C(N)=O
InChIInChI=1S/C21H27F3N4O6/c1-10(2)7-15(18(25)31)27-19(32)11-8-14(17(30)16(29)9-11)28-20(33)26-12-3-5-13(6-4-12)34-21(22,23)24/h3-6,8,10,14-17,29-30H,7,9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)
InChIKeyXKMSAKUKYNGQSZ-UHFFFAOYSA-N
MW488.46 g/mol
LogP1.14
Rot. Bonds8

About N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide

N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 4650791) has the molecular formula C21H27F3N4O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
PubChem CID4650791
Molecular FormulaC21H27F3N4O6
Molecular Weight488.46 g/mol
Exact Mass488.19
IUPAC NameN-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESCC(C)CC(NC(=O)C1=CC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1)C(N)=O
InChIInChI=1S/C21H27F3N4O6/c1-10(2)7-15(18(25)31)27-19(32)11-8-14(17(30)16(29)9-11)28-20(33)26-12-3-5-13(6-4-12)34-21(22,23)24/h3-6,8,10,14-17,29-30H,7,9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)
InChIKeyXKMSAKUKYNGQSZ-UHFFFAOYSA-N
XLogP1.14
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4-amino-3-[[(3R,4R,5R)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carbonyl]amino]-4-oxobutanoate
CID 11882537
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 78450012
(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 163024520
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]furan-2-carboxamide
CID 7050082
(3S,4R,5R)-4,5-dihydroxy-N-[(3R)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 162804490
(3R,4R,5R)-4,5-dihydroxy-N-[(3S)-2-oxopiperidin-3-yl]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 11866339
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 7050090
(3R,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]cyclohexene-1-carboxamide
CID 11866105
methyl 2-[[4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carbonyl]amino]-3-methylbutanoate
CID 4658224
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 3748586
[(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
CID 11882004

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 4650791) is N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is CC(C)CC(NC(=O)C1=CC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1)C(N)=O.
What is the InChIKey of N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is XKMSAKUKYNGQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O6/c1-10(2)7-15(18(25)31)27-19(32)11-8-14(17(30)16(29)9-11)28-20(33)26-12-3-5-13(6-4-12)34-21(22,23)24/h3-6,8,10,14-17,29-30H,7,9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33).
What are the key properties of N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 488.46 g/mol, XLogP of 1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4650791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).