methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate

C21H28F3N3O8 — CID 7114660

IUPACmethyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)[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(C)C
InChIInChI=1S/C21H28F3N3O8/c1-10(2)15(17(30)34-3)27-18(31)20(33)8-13(16(29)14(28)9-20)26-19(32)25-11-4-6-12(7-5-11)35-21(22,23)24/h4-7,10,13-16,28-29,33H,8-9H2,1-3H3,(H,27,31)(H2,25,26,32)/t13-,14+,15+,16+,20-/m0/s1
InChIKeySVUBZZNAVIRUKN-BUZFHVMYSA-N
MW507.46 g/mol
LogP0.64
Rot. Bonds7

About methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate

methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate (PubChem CID 7114660) has the molecular formula C21H28F3N3O8 and a molecular weight of 507.46 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
PubChem CID7114660
Molecular FormulaC21H28F3N3O8
Molecular Weight507.46 g/mol
Exact Mass507.18
IUPAC Namemethyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate
SMILESCOC(=O)[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(C)C
InChIInChI=1S/C21H28F3N3O8/c1-10(2)15(17(30)34-3)27-18(31)20(33)8-13(16(29)14(28)9-20)26-19(32)25-11-4-6-12(7-5-11)35-21(22,23)24/h4-7,10,13-16,28-29,33H,8-9H2,1-3H3,(H,27,31)(H2,25,26,32)/t13-,14+,15+,16+,20-/m0/s1
InChIKeySVUBZZNAVIRUKN-BUZFHVMYSA-N
XLogP0.64
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate (CID 7114660) is methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate is COC(=O)[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(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
The InChIKey is SVUBZZNAVIRUKN-BUZFHVMYSA-N. The full InChI is InChI=1S/C21H28F3N3O8/c1-10(2)15(17(30)34-3)27-18(31)20(33)8-13(16(29)14(28)9-20)26-19(32)25-11-4-6-12(7-5-11)35-21(22,23)24/h4-7,10,13-16,28-29,33H,8-9H2,1-3H3,(H,27,31)(H2,25,26,32)/t13-,14+,15+,16+,20-/m0/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate?
methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate has a molecular weight of 507.46 g/mol, XLogP of 0.64, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexanecarbonyl]amino]butanoate is sourced from PubChem (CID 7114660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).