N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C21H25FN4O6S — CID 3870962

IUPACN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1cccs1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C21H25FN4O6S/c22-11-3-1-4-12(7-11)24-20(31)26-15-9-21(32,10-16(27)17(15)28)19(30)25-14(18(23)29)8-13-5-2-6-33-13/h1-7,14-17,27-28,32H,8-10H2,(H2,23,29)(H,25,30)(H2,24,26,31)
InChIKeyAKNNIHZKCWGSOL-UHFFFAOYSA-N
MW480.52 g/mol
LogP-0.16
Rot. Bonds7

About N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 3870962) has the molecular formula C21H25FN4O6S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID3870962
Molecular FormulaC21H25FN4O6S
Molecular Weight480.52 g/mol
Exact Mass480.15
IUPAC NameN-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1cccs1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C21H25FN4O6S/c22-11-3-1-4-12(7-11)24-20(31)26-15-9-21(32,10-16(27)17(15)28)19(30)25-14(18(23)29)8-13-5-2-6-33-13/h1-7,14-17,27-28,32H,8-10H2,(H2,23,29)(H,25,30)(H2,24,26,31)
InChIKeyAKNNIHZKCWGSOL-UHFFFAOYSA-N
XLogP-0.16
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7050195
(1S,3S,4R,5R)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-(cyclohexylcarbamoylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7134492
(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11912286
N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3724192
[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
CID 11882555
N-[5-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]thiophene-2-carboxamide
CID 3830303
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
(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
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(1-methylpyrrole-2-carbonyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
CID 11882069
N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3721395
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 60513034
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 162806078

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 3870962) is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is NC(=O)C(Cc1cccs1)NC(=O)C1(O)CC(O)C(O)C(NC(=O)Nc2cccc(F)c2)C1.
What is the InChIKey of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is AKNNIHZKCWGSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O6S/c22-11-3-1-4-12(7-11)24-20(31)26-15-9-21(32,10-16(27)17(15)28)19(30)25-14(18(23)29)8-13-5-2-6-33-13/h1-7,14-17,27-28,32H,8-10H2,(H2,23,29)(H,25,30)(H2,24,26,31).
What are the key properties of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 480.52 g/mol, XLogP of -0.16, 7 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-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 3870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).