4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

C23H27N3O3S — CID 10342377

IUPAC4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(c1nccs1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C23H27N3O3S/c27-20(12-4-9-17-7-2-1-3-8-17)25-14-6-11-19(25)23(29)26-15-5-10-18(26)21(28)22-24-13-16-30-22/h1-3,7-8,13,16,18-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1
InChIKeyLPDUJIYPFMOVDG-MOPGFXCFSA-N
MW425.55 g/mol
LogP3.33
Rot. Bonds7

About 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 10342377) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
PubChem CID10342377
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(c1nccs1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C23H27N3O3S/c27-20(12-4-9-17-7-2-1-3-8-17)25-14-6-11-19(25)23(29)26-15-5-10-18(26)21(28)22-24-13-16-30-22/h1-3,7-8,13,16,18-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1
InChIKeyLPDUJIYPFMOVDG-MOPGFXCFSA-N
XLogP3.33
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (CID 10342377) is 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is O=C(c1nccs1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is LPDUJIYPFMOVDG-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-20(12-4-9-17-7-2-1-3-8-17)25-14-6-11-19(25)23(29)26-15-5-10-18(26)21(28)22-24-13-16-30-22/h1-3,7-8,13,16,18-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 425.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 10342377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).