[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate

C28H42FN3O3 — CID 23648386

IUPAC[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C28H42FN3O3/c1-20(18-32-19-28(2,3)23-17-22(29)12-13-24(23)32)30-27(34)35-25(16-21-10-6-4-7-11-21)26(33)31-14-8-5-9-15-31/h12-13,17,20-21,25H,4-11,14-16,18-19H2,1-3H3,(H,30,34)/t20-,25-/m0/s1
InChIKeyPWHMHYABVVSVNQ-CPJSRVTESA-N
MW487.66 g/mol
LogP5.39
Rot. Bonds7

About [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate

[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (PubChem CID 23648386) has the molecular formula C28H42FN3O3 and a molecular weight of 487.66 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
PubChem CID23648386
Molecular FormulaC28H42FN3O3
Molecular Weight487.66 g/mol
Exact Mass487.32
IUPAC Name[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIInChI=1S/C28H42FN3O3/c1-20(18-32-19-28(2,3)23-17-22(29)12-13-24(23)32)30-27(34)35-25(16-21-10-6-4-7-11-21)26(33)31-14-8-5-9-15-31/h12-13,17,20-21,25H,4-11,14-16,18-19H2,1-3H3,(H,30,34)/t20-,25-/m0/s1
InChIKeyPWHMHYABVVSVNQ-CPJSRVTESA-N
XLogP5.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The IUPAC name of [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate (CID 23648386) is [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate is C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCCC1.
What is the InChIKey of [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
The InChIKey is PWHMHYABVVSVNQ-CPJSRVTESA-N. The full InChI is InChI=1S/C28H42FN3O3/c1-20(18-32-19-28(2,3)23-17-22(29)12-13-24(23)32)30-27(34)35-25(16-21-10-6-4-7-11-21)26(33)31-14-8-5-9-15-31/h12-13,17,20-21,25H,4-11,14-16,18-19H2,1-3H3,(H,30,34)/t20-,25-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate?
[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate has a molecular weight of 487.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] N-[(2S)-1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 23648386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).