(2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide

C28H41N3O2 — CID 56640545

IUPAC(2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C28H41N3O2/c1-3-20(2)25(30-26(32)24(29)19-21-9-5-4-6-10-21)27(33)31-17-15-28(16-18-31)14-13-22-11-7-8-12-23(22)28/h7-8,11-14,20-21,24-25H,3-6,9-10,15-19,29H2,1-2H3,(H,30,32)/t20-,24-,25-/m0/s1
InChIKeyQPQUYJJSXURZLI-OPXMRZJTSA-N
MW451.66 g/mol
LogP4.40
Rot. Bonds7

About (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide

(2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide (PubChem CID 56640545) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide
PubChem CID56640545
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name(2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C28H41N3O2/c1-3-20(2)25(30-26(32)24(29)19-21-9-5-4-6-10-21)27(33)31-17-15-28(16-18-31)14-13-22-11-7-8-12-23(22)28/h7-8,11-14,20-21,24-25H,3-6,9-10,15-19,29H2,1-2H3,(H,30,32)/t20-,24-,25-/m0/s1
InChIKeyQPQUYJJSXURZLI-OPXMRZJTSA-N
XLogP4.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide (CID 56640545) is (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC2(C=Cc3ccccc32)CC1.
What is the InChIKey of (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide?
The InChIKey is QPQUYJJSXURZLI-OPXMRZJTSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-3-20(2)25(30-26(32)24(29)19-21-9-5-4-6-10-21)27(33)31-17-15-28(16-18-31)14-13-22-11-7-8-12-23(22)28/h7-8,11-14,20-21,24-25H,3-6,9-10,15-19,29H2,1-2H3,(H,30,32)/t20-,24-,25-/m0/s1.
What are the key properties of (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide?
(2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide has a molecular weight of 451.66 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]propanamide is sourced from PubChem (CID 56640545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).