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

C36H46N4O3 — CID 134138552

IUPAC(2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cccnc1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C36H46N4O3/c1-3-26(2)33(35(43)40-22-19-36(20-23-40)18-17-29-13-7-8-14-30(29)36)39-34(42)31(24-27-10-5-4-6-11-27)38-32(41)16-15-28-12-9-21-37-25-28/h7-9,12-18,21,25-27,31,33H,3-6,10-11,19-20,22-24H2,1-2H3,(H,38,41)(H,39,42)/b16-15+/t26-,31-,33-/m0/s1
InChIKeyKXYPZSXCQOJDFM-ZHEWLGCPSA-N
MW582.79 g/mol
LogP5.67
Rot. Bonds10

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

(2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide (PubChem CID 134138552) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide
PubChem CID134138552
Molecular FormulaC36H46N4O3
Molecular Weight582.79 g/mol
Exact Mass582.36
IUPAC Name(2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cccnc1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIInChI=1S/C36H46N4O3/c1-3-26(2)33(35(43)40-22-19-36(20-23-40)18-17-29-13-7-8-14-30(29)36)39-34(42)31(24-27-10-5-4-6-11-27)38-32(41)16-15-28-12-9-21-37-25-28/h7-9,12-18,21,25-27,31,33H,3-6,10-11,19-20,22-24H2,1-2H3,(H,38,41)(H,39,42)/b16-15+/t26-,31-,33-/m0/s1
InChIKeyKXYPZSXCQOJDFM-ZHEWLGCPSA-N
XLogP5.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide (CID 134138552) is (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cccnc1)C(=O)N1CCC2(C=Cc3ccccc32)CC1.
What is the InChIKey of (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide?
The InChIKey is KXYPZSXCQOJDFM-ZHEWLGCPSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-3-26(2)33(35(43)40-22-19-36(20-23-40)18-17-29-13-7-8-14-30(29)36)39-34(42)31(24-27-10-5-4-6-11-27)38-32(41)16-15-28-12-9-21-37-25-28/h7-9,12-18,21,25-27,31,33H,3-6,10-11,19-20,22-24H2,1-2H3,(H,38,41)(H,39,42)/b16-15+/t26-,31-,33-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide?
(2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide has a molecular weight of 582.79 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-N-[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 134138552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).