(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one

C17H30N4O2S — CID 169318494

IUPAC(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCCCC1)CS2
InChIInChI=1S/C17H30N4O2S/c1-12(2)14(18)16(23)21-9-6-17(11-21)19-13(10-24-17)15(22)20-7-4-3-5-8-20/h12-14,19H,3-11,18H2,1-2H3/t13-,14-,17?/m0/s1
InChIKeyFVXDCAHKRLCNLG-CBVZESEGSA-N
MW354.52 g/mol
LogP0.62
Rot. Bonds3

About (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (PubChem CID 169318494) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
PubChem CID169318494
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCCCC1)CS2
InChIInChI=1S/C17H30N4O2S/c1-12(2)14(18)16(23)21-9-6-17(11-21)19-13(10-24-17)15(22)20-7-4-3-5-8-20/h12-14,19H,3-11,18H2,1-2H3/t13-,14-,17?/m0/s1
InChIKeyFVXDCAHKRLCNLG-CBVZESEGSA-N
XLogP0.62
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one (CID 169318494) is (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(=O)N1CCCCC1)CS2.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
The InChIKey is FVXDCAHKRLCNLG-CBVZESEGSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-12(2)14(18)16(23)21-9-6-17(11-21)19-13(10-24-17)15(22)20-7-4-3-5-8-20/h12-14,19H,3-11,18H2,1-2H3/t13-,14-,17?/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one has a molecular weight of 354.52 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(3R)-3-(piperidine-1-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one is sourced from PubChem (CID 169318494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).