(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C23H27N3O2S — CID 22852943

IUPAC(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CC[C@H]1CCc2ccccc2C1
InChIInChI=1S/C23H27N3O2S/c24-13-18-6-3-11-26(18)23(28)22-21(20(29)14-25-22)19(27)10-8-15-7-9-16-4-1-2-5-17(16)12-15/h1-2,4-5,15,18,21-22,25H,3,6-12,14H2/t15-,18+,21?,22+/m1/s1
InChIKeyPVJDEBDEGUNINX-DCTBPFEMSA-N
MW409.56 g/mol
LogP2.61
Rot. Bonds5

About (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 22852943) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID22852943
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CC[C@H]1CCc2ccccc2C1
InChIInChI=1S/C23H27N3O2S/c24-13-18-6-3-11-26(18)23(28)22-21(20(29)14-25-22)19(27)10-8-15-7-9-16-4-1-2-5-17(16)12-15/h1-2,4-5,15,18,21-22,25H,3,6-12,14H2/t15-,18+,21?,22+/m1/s1
InChIKeyPVJDEBDEGUNINX-DCTBPFEMSA-N
XLogP2.61
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67757838
(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852984
1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 106892896
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
(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852874
[(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
4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
CID 22852871
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645781
1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 70047944
2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645775

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 22852943) is (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CC[C@H]1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is PVJDEBDEGUNINX-DCTBPFEMSA-N. The full InChI is InChI=1S/C23H27N3O2S/c24-13-18-6-3-11-26(18)23(28)22-21(20(29)14-25-22)19(27)10-8-15-7-9-16-4-1-2-5-17(16)12-15/h1-2,4-5,15,18,21-22,25H,3,6-12,14H2/t15-,18+,21?,22+/m1/s1.
What are the key properties of (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 409.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 22852943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).