(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one

C27H33FN2O2 — CID 71156194

IUPAC(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one
SMILESCC[C@@H]1CCCC[C@H]1[C@](N)(/C=C/c1ccc(-c2cccc(F)c2)cn1)[C@H]1CC(=O)O[C@@H]1C
InChIInChI=1S/C27H33FN2O2/c1-3-19-7-4-5-10-24(19)27(29,25-16-26(31)32-18(25)2)14-13-23-12-11-21(17-30-23)20-8-6-9-22(28)15-20/h6,8-9,11-15,17-19,24-25H,3-5,7,10,16,29H2,1-2H3/b14-13+/t18-,19-,24-,25+,27-/m1/s1
InChIKeyOWEMPSAHGOBGBN-DPCBRLGSSA-N
MW436.57 g/mol
LogP5.77
Rot. Bonds6

About (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one

(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one (PubChem CID 71156194) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one
PubChem CID71156194
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one
SMILESCC[C@@H]1CCCC[C@H]1[C@](N)(/C=C/c1ccc(-c2cccc(F)c2)cn1)[C@H]1CC(=O)O[C@@H]1C
InChIInChI=1S/C27H33FN2O2/c1-3-19-7-4-5-10-24(19)27(29,25-16-26(31)32-18(25)2)14-13-23-12-11-21(17-30-23)20-8-6-9-22(28)15-20/h6,8-9,11-15,17-19,24-25H,3-5,7,10,16,29H2,1-2H3/b14-13+/t18-,19-,24-,25+,27-/m1/s1
InChIKeyOWEMPSAHGOBGBN-DPCBRLGSSA-N
XLogP5.77
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one?
The IUPAC name of (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one (CID 71156194) is (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one.
What is the SMILES notation for (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one?
The canonical SMILES for (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one is CC[C@@H]1CCCC[C@H]1[C@](N)(/C=C/c1ccc(-c2cccc(F)c2)cn1)[C@H]1CC(=O)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one?
The InChIKey is OWEMPSAHGOBGBN-DPCBRLGSSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-3-19-7-4-5-10-24(19)27(29,25-16-26(31)32-18(25)2)14-13-23-12-11-21(17-30-23)20-8-6-9-22(28)15-20/h6,8-9,11-15,17-19,24-25H,3-5,7,10,16,29H2,1-2H3/b14-13+/t18-,19-,24-,25+,27-/m1/s1.
What are the key properties of (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one?
(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one has a molecular weight of 436.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one is sourced from PubChem (CID 71156194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).