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

C24H27F3N4O7 — CID 3861654

IUPACN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N4O7/c25-24(26,27)38-15-8-6-14(7-9-15)29-22(36)31-17-11-23(37,12-18(32)19(17)33)21(35)30-16(20(28)34)10-13-4-2-1-3-5-13/h1-9,16-19,32-33,37H,10-12H2,(H2,28,34)(H,30,35)(H2,29,31,36)
InChIKeyQDGANUPJXUKTJH-UHFFFAOYSA-N
MW540.50 g/mol
LogP0.53
Rot. Bonds8

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

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 3861654) has the molecular formula C24H27F3N4O7 and a molecular weight of 540.50 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID3861654
Molecular FormulaC24H27F3N4O7
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC NameN-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N4O7/c25-24(26,27)38-15-8-6-14(7-9-15)29-22(36)31-17-11-23(37,12-18(32)19(17)33)21(35)30-16(20(28)34)10-13-4-2-1-3-5-13/h1-9,16-19,32-33,37H,10-12H2,(H2,28,34)(H,30,35)(H2,29,31,36)
InChIKeyQDGANUPJXUKTJH-UHFFFAOYSA-N
XLogP0.53
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 50.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
CID 7049286
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
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 7134449
(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
(1S,3R,4R,5S)-N-(2-amino-2-oxoethyl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 11882550
trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
CID 52943940

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 3861654) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is NC(=O)C(Cc1ccccc1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is QDGANUPJXUKTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O7/c25-24(26,27)38-15-8-6-14(7-9-15)29-22(36)31-17-11-23(37,12-18(32)19(17)33)21(35)30-16(20(28)34)10-13-4-2-1-3-5-13/h1-9,16-19,32-33,37H,10-12H2,(H2,28,34)(H,30,35)(H2,29,31,36).
What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 0.53, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3861654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).