3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile

C28H38N8O2S — CID 155007500

IUPAC3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile
SMILESCC(C)Nc1cccn([C@H]2CC(c3ccc(NS)c(=O)n3[C@H]3CCN(CCC#N)C3)CN(CCC#N)C2)c1=O
InChIInChI=1S/C28H38N8O2S/c1-20(2)31-24-6-3-14-35(27(24)37)23-16-21(17-34(19-23)13-5-11-30)26-8-7-25(32-39)28(38)36(26)22-9-15-33(18-22)12-4-10-29/h3,6-8,14,20-23,31-32,39H,4-5,9,12-13,15-19H2,1-2H3/t21?,22-,23-/m0/s1
InChIKeyDIVORYWMCHOUOK-KXNJDZORSA-N
MW550.73 g/mol
LogP3.19
Rot. Bonds10

About 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile

3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 155007500) has the molecular formula C28H38N8O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile
PubChem CID155007500
Molecular FormulaC28H38N8O2S
Molecular Weight550.73 g/mol
Exact Mass550.28
IUPAC Name3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile
SMILESCC(C)Nc1cccn([C@H]2CC(c3ccc(NS)c(=O)n3[C@H]3CCN(CCC#N)C3)CN(CCC#N)C2)c1=O
InChIInChI=1S/C28H38N8O2S/c1-20(2)31-24-6-3-14-35(27(24)37)23-16-21(17-34(19-23)13-5-11-30)26-8-7-25(32-39)28(38)36(26)22-9-15-33(18-22)12-4-10-29/h3,6-8,14,20-23,31-32,39H,4-5,9,12-13,15-19H2,1-2H3/t21?,22-,23-/m0/s1
InChIKeyDIVORYWMCHOUOK-KXNJDZORSA-N
XLogP3.19
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile (CID 155007500) is 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile is CC(C)Nc1cccn([C@H]2CC(c3ccc(NS)c(=O)n3[C@H]3CCN(CCC#N)C3)CN(CCC#N)C2)c1=O.
What is the InChIKey of 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile?
The InChIKey is DIVORYWMCHOUOK-KXNJDZORSA-N. The full InChI is InChI=1S/C28H38N8O2S/c1-20(2)31-24-6-3-14-35(27(24)37)23-16-21(17-34(19-23)13-5-11-30)26-8-7-25(32-39)28(38)36(26)22-9-15-33(18-22)12-4-10-29/h3,6-8,14,20-23,31-32,39H,4-5,9,12-13,15-19H2,1-2H3/t21?,22-,23-/m0/s1.
What are the key properties of 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile?
3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 550.73 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[6-[(5S)-1-(2-cyanoethyl)-5-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]piperidin-3-yl]-2-oxo-3-(sulfanylamino)-1-pyridinyl]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 155007500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).