(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

C21H29F3N4O7 — CID 7134483

IUPAC(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
SMILESCC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C21H29F3N4O7/c1-10(2)7-13(17(25)31)27-18(32)20(34)8-14(16(30)15(29)9-20)28-19(33)26-11-3-5-12(6-4-11)35-21(22,23)24/h3-6,10,13-16,29-30,34H,7-9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t13-,14+,15-,16-,20+/m1/s1
InChIKeyBIKFKYMMPZYPRL-YFSSQWDJSA-N
MW506.48 g/mol
LogP0.34
Rot. Bonds8

About (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

(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 (PubChem CID 7134483) has the molecular formula C21H29F3N4O7 and a molecular weight of 506.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7134483
Molecular FormulaC21H29F3N4O7
Molecular Weight506.48 g/mol
Exact Mass506.20
IUPAC Name(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
SMILESCC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O
InChIInChI=1S/C21H29F3N4O7/c1-10(2)7-13(17(25)31)27-18(32)20(34)8-14(16(30)15(29)9-20)28-19(33)26-11-3-5-12(6-4-11)35-21(22,23)24/h3-6,10,13-16,29-30,34H,7-9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t13-,14+,15-,16-,20+/m1/s1
InChIKeyBIKFKYMMPZYPRL-YFSSQWDJSA-N
XLogP0.34
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 50.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is BIKFKYMMPZYPRL-YFSSQWDJSA-N. The full InChI is InChI=1S/C21H29F3N4O7/c1-10(2)7-13(17(25)31)27-18(32)20(34)8-14(16(30)15(29)9-20)28-19(33)26-11-3-5-12(6-4-11)35-21(22,23)24/h3-6,10,13-16,29-30,34H,7-9H2,1-2H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t13-,14+,15-,16-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.48 g/mol, XLogP of 0.34, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7134483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).