(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide

C15H24F3N3O5S — CID 118722038

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H24F3N3O5S/c1-4-10(5-2)26-12-7-9(6-11(19)13(12)20-8(3)22)14(23)21-27(24,25)15(16,17)18/h7,10-13H,4-6,19H2,1-3H3,(H,20,22)(H,21,23)/t11-,12+,13+/m0/s1
InChIKeyWEJPZAQMGYOTBT-YNEHKIRRSA-N
MW415.43 g/mol
LogP0.69
Rot. Bonds7

About (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide

(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide (PubChem CID 118722038) has the molecular formula C15H24F3N3O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide
PubChem CID118722038
Molecular FormulaC15H24F3N3O5S
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide
SMILESCCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C15H24F3N3O5S/c1-4-10(5-2)26-12-7-9(6-11(19)13(12)20-8(3)22)14(23)21-27(24,25)15(16,17)18/h7,10-13H,4-6,19H2,1-3H3,(H,20,22)(H,21,23)/t11-,12+,13+/m0/s1
InChIKeyWEJPZAQMGYOTBT-YNEHKIRRSA-N
XLogP0.69
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide (CID 118722038) is (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide is CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide?
The InChIKey is WEJPZAQMGYOTBT-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H24F3N3O5S/c1-4-10(5-2)26-12-7-9(6-11(19)13(12)20-8(3)22)14(23)21-27(24,25)15(16,17)18/h7,10-13H,4-6,19H2,1-3H3,(H,20,22)(H,21,23)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide?
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 118722038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).