(2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide

C22H35N3O2 — CID 124733535

IUPAC(2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCc1ccccc1CN1C[C@@H](C)C[C@H](C)C1)C(C)C
InChIInChI=1S/C22H35N3O2/c1-15(2)21(24-18(5)26)22(27)23-11-19-8-6-7-9-20(19)14-25-12-16(3)10-17(4)13-25/h6-9,15-17,21H,10-14H2,1-5H3,(H,23,27)(H,24,26)/t16-,17-,21-/m0/s1
InChIKeyLHDJIYBXPDNNKK-FIKGOQFSSA-N
MW373.54 g/mol
LogP2.94
Rot. Bonds7

About (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide

(2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide (PubChem CID 124733535) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide
PubChem CID124733535
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name(2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCc1ccccc1CN1C[C@@H](C)C[C@H](C)C1)C(C)C
InChIInChI=1S/C22H35N3O2/c1-15(2)21(24-18(5)26)22(27)23-11-19-8-6-7-9-20(19)14-25-12-16(3)10-17(4)13-25/h6-9,15-17,21H,10-14H2,1-5H3,(H,23,27)(H,24,26)/t16-,17-,21-/m0/s1
InChIKeyLHDJIYBXPDNNKK-FIKGOQFSSA-N
XLogP2.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide (CID 124733535) is (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide is CC(=O)N[C@H](C(=O)NCc1ccccc1CN1C[C@@H](C)C[C@H](C)C1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide?
The InChIKey is LHDJIYBXPDNNKK-FIKGOQFSSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-15(2)21(24-18(5)26)22(27)23-11-19-8-6-7-9-20(19)14-25-12-16(3)10-17(4)13-25/h6-9,15-17,21H,10-14H2,1-5H3,(H,23,27)(H,24,26)/t16-,17-,21-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 373.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 124733535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).