(2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde

C16H21N3O4S — CID 22844393

IUPAC(2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1C(=S)CCN1C(=O)[C@@H]1CCCN1C(=O)CN1CCCC1=O
InChIInChI=1S/C16H21N3O4S/c20-10-12-13(24)5-8-19(12)16(23)11-3-1-7-18(11)15(22)9-17-6-2-4-14(17)21/h10-12H,1-9H2/t11-,12+/m0/s1
InChIKeyXMHHJSSWRDOBGC-NWDGAFQWSA-N
MW351.43 g/mol
LogP-0.23
Rot. Bonds4

About (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde

(2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde (PubChem CID 22844393) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde
PubChem CID22844393
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1C(=S)CCN1C(=O)[C@@H]1CCCN1C(=O)CN1CCCC1=O
InChIInChI=1S/C16H21N3O4S/c20-10-12-13(24)5-8-19(12)16(23)11-3-1-7-18(11)15(22)9-17-6-2-4-14(17)21/h10-12H,1-9H2/t11-,12+/m0/s1
InChIKeyXMHHJSSWRDOBGC-NWDGAFQWSA-N
XLogP-0.23
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde?
The IUPAC name of (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde (CID 22844393) is (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde?
The canonical SMILES for (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde is O=C[C@@H]1C(=S)CCN1C(=O)[C@@H]1CCCN1C(=O)CN1CCCC1=O.
What is the InChIKey of (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde?
The InChIKey is XMHHJSSWRDOBGC-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-10-12-13(24)5-8-19(12)16(23)11-3-1-7-18(11)15(22)9-17-6-2-4-14(17)21/h10-12H,1-9H2/t11-,12+/m0/s1.
What are the key properties of (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde?
(2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde has a molecular weight of 351.43 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]-3-sulfanylidenepyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22844393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).