1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one

C25H34N2O3S — CID 22852884

IUPAC1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one
SMILESO=C(CCCC[C@@H]1CCc2ccccc2C1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C25H34N2O3S/c28-16-20-9-5-13-27(20)25(30)24-23(22(31)15-26-24)21(29)10-4-1-6-17-11-12-18-7-2-3-8-19(18)14-17/h2-3,7-8,17,20,23-24,26,28H,1,4-6,9-16H2/t17-,20+,23?,24+/m1/s1
InChIKeySDUFOXGFBBMFDE-FXYNETTPSA-N
MW442.63 g/mol
LogP2.86
Rot. Bonds8

About 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one

1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one (PubChem CID 22852884) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one
PubChem CID22852884
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one
SMILESO=C(CCCC[C@@H]1CCc2ccccc2C1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C25H34N2O3S/c28-16-20-9-5-13-27(20)25(30)24-23(22(31)15-26-24)21(29)10-4-1-6-17-11-12-18-7-2-3-8-19(18)14-17/h2-3,7-8,17,20,23-24,26,28H,1,4-6,9-16H2/t17-,20+,23?,24+/m1/s1
InChIKeySDUFOXGFBBMFDE-FXYNETTPSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 22852943
4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
CID 22852871
(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852874
1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone
CID 22852892
(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852984
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 18645762
(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22853056
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 107217931
2,3-dihydro-1H-inden-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 106893221
1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
CID 22852946
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645781

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one (CID 22852884) is 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one is O=C(CCCC[C@@H]1CCc2ccccc2C1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one?
The InChIKey is SDUFOXGFBBMFDE-FXYNETTPSA-N. The full InChI is InChI=1S/C25H34N2O3S/c28-16-20-9-5-13-27(20)25(30)24-23(22(31)15-26-24)21(29)10-4-1-6-17-11-12-18-7-2-3-8-19(18)14-17/h2-3,7-8,17,20,23-24,26,28H,1,4-6,9-16H2/t17-,20+,23?,24+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one?
1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one has a molecular weight of 442.63 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one is sourced from PubChem (CID 22852884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).