(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C17H22F2N4O6 — CID 7049839

IUPAC(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(F)cc2F)C1)C(N)=O
InChIInChI=1S/C17H22F2N4O6/c1-7(14(20)26)21-15(27)17(29)5-11(13(25)12(24)6-17)23-16(28)22-10-3-2-8(18)4-9(10)19/h2-4,7,11-13,24-25,29H,5-6H2,1H3,(H2,20,26)(H,21,27)(H2,22,23,28)/t7-,11+,12-,13-,17+/m1/s1
InChIKeyZUEDMVNQYQGNTG-OEEPWGIPSA-N
MW416.38 g/mol
LogP-1.31
Rot. Bonds5

About (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 7049839) has the molecular formula C17H22F2N4O6 and a molecular weight of 416.38 g/mol. Its IUPAC name is (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID7049839
Molecular FormulaC17H22F2N4O6
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(F)cc2F)C1)C(N)=O
InChIInChI=1S/C17H22F2N4O6/c1-7(14(20)26)21-15(27)17(29)5-11(13(25)12(24)6-17)23-16(28)22-10-3-2-8(18)4-9(10)19/h2-4,7,11-13,24-25,29H,5-6H2,1H3,(H2,20,26)(H,21,27)(H2,22,23,28)/t7-,11+,12-,13-,17+/m1/s1
InChIKeyZUEDMVNQYQGNTG-OEEPWGIPSA-N
XLogP-1.31
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 4984064
(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,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
1-(2,4-difluorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103710023
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 162806078
1-(2,4-difluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 47091282
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3870962
1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 62956599
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
[5-[(2-amino-2-oxoethyl)carbamoyl]-3-[(2,4-difluorophenyl)carbamoylamino]-5-hydroxy-2-(prop-2-enylcarbamoyloxy)cyclohexyl] N-prop-2-enylcarbamate
CID 3513305
(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
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-N-ethylpropanamide
CID 92541927

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (CID 7049839) is (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(F)cc2F)C1)C(N)=O.
What is the InChIKey of (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is ZUEDMVNQYQGNTG-OEEPWGIPSA-N. The full InChI is InChI=1S/C17H22F2N4O6/c1-7(14(20)26)21-15(27)17(29)5-11(13(25)12(24)6-17)23-16(28)22-10-3-2-8(18)4-9(10)19/h2-4,7,11-13,24-25,29H,5-6H2,1H3,(H2,20,26)(H,21,27)(H2,22,23,28)/t7-,11+,12-,13-,17+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 416.38 g/mol, XLogP of -1.31, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 7049839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).