(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide

C20H29FN4O6 — CID 7050195

IUPAC(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O
InChIInChI=1S/C20H29FN4O6/c1-10(2)6-13(17(22)28)24-18(29)20(31)8-14(16(27)15(26)9-20)25-19(30)23-12-5-3-4-11(21)7-12/h3-5,7,10,13-16,26-27,31H,6,8-9H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t13-,14+,15-,16-,20+/m1/s1
InChIKeyQFUPAOXFZRXLHB-YFSSQWDJSA-N
MW440.47 g/mol
LogP-0.42
Rot. Bonds7

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

(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide (PubChem CID 7050195) has the molecular formula C20H29FN4O6 and a molecular weight of 440.47 g/mol. Its IUPAC name is (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
PubChem CID7050195
Molecular FormulaC20H29FN4O6
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC Name(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O
InChIInChI=1S/C20H29FN4O6/c1-10(2)6-13(17(22)28)24-18(29)20(31)8-14(16(27)15(26)9-20)25-19(30)23-12-5-3-4-11(21)7-12/h3-5,7,10,13-16,26-27,31H,6,8-9H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t13-,14+,15-,16-,20+/m1/s1
InChIKeyQFUPAOXFZRXLHB-YFSSQWDJSA-N
XLogP-0.42
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3870962
N-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
CID 78450012
(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-(1-amino-4-methyl-1-oxopentan-2-yl)-1,3,4-trihydroxy-5-[[4-methyl-2-(methylamino)pentanoyl]amino]cyclohexane-1-carboxamide
CID 3850813
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7134480
(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)-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
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexanecarbonyl]amino]butanoate
CID 162806078
N-[5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3721395
N-[5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-3-chloro-4-fluorobenzamide
CID 3871536
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
N-[5-[(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)carbamoyl]-2,3,5-trihydroxycyclohexyl]-2-methoxy-4-methylsulfanylbenzamide
CID 3724192

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The IUPAC name of (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) is (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is CC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2cccc(F)c2)C1)C(N)=O.
What is the InChIKey of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
The InChIKey is QFUPAOXFZRXLHB-YFSSQWDJSA-N. The full InChI is InChI=1S/C20H29FN4O6/c1-10(2)6-13(17(22)28)24-18(29)20(31)8-14(16(27)15(26)9-20)25-19(30)23-12-5-3-4-11(21)7-12/h3-5,7,10,13-16,26-27,31H,6,8-9H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t13-,14+,15-,16-,20+/m1/s1.
What are the key properties of (1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide?
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide has a molecular weight of 440.47 g/mol, XLogP of -0.42, 7 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-4-methyl-1-oxopentan-2-yl]-3-[(3-fluorophenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 7050195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).