cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid

C17H26N2O5S — CID 70171900

IUPACcis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid
SMILESCC(=O)N[C@@H](CSC[C@@H]1C(=O)CC[C@H]1C(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C17H26N2O5S/c1-11(20)18-14(16(22)19-7-3-2-4-8-19)10-25-9-13-12(17(23)24)5-6-15(13)21/h12-14H,2-10H2,1H3,(H,18,20)(H,23,24)/t12-,13+,14+/m1/s1
InChIKeyOQVZIULPRVBGEQ-RDBSUJKOSA-N
MW370.47 g/mol
LogP0.92
Rot. Bonds7

About cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid (PubChem CID 70171900) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid
PubChem CID70171900
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Namecis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid
SMILESCC(=O)N[C@@H](CSC[C@@H]1C(=O)CC[C@H]1C(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C17H26N2O5S/c1-11(20)18-14(16(22)19-7-3-2-4-8-19)10-25-9-13-12(17(23)24)5-6-15(13)21/h12-14H,2-10H2,1H3,(H,18,20)(H,23,24)/t12-,13+,14+/m1/s1
InChIKeyOQVZIULPRVBGEQ-RDBSUJKOSA-N
XLogP0.92
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid (CID 70171900) is cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid is CC(=O)N[C@@H](CSC[C@@H]1C(=O)CC[C@H]1C(=O)O)C(=O)N1CCCCC1.
What is the InChIKey of cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
The InChIKey is OQVZIULPRVBGEQ-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-11(20)18-14(16(22)19-7-3-2-4-8-19)10-25-9-13-12(17(23)24)5-6-15(13)21/h12-14H,2-10H2,1H3,(H,18,20)(H,23,24)/t12-,13+,14+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2R)-2-acetamido-3-oxo-3-piperidin-1-ylpropyl]sulfanylmethyl]-3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 70171900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).