3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium

C28H49N3O2SV — CID 164567789

About 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium

3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium (PubChem CID 164567789) has the molecular formula C28H49N3O2SV and a molecular weight of 542.73 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium
• PubChem CID: 164567789
• Molecular Formula: C28H49N3O2SV
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.30
• IUPAC Name: 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium
• SMILES: CC.CC.Cc1ncsc1-c1ccc([C@H](C)NC2OC2[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1.[H][H].[H][H].[V]
• InChI: InChI=1S/C24H33N3O2S.2C2H6.V.2H2/c1-15(17-8-10-18(11-9-17)22-16(2)25-14-30-22)26-23-21(29-23)19-7-6-12-27(19)20(28)13-24(3,4)5;2*1-2;;;/h8-11,14-15,19,21,23,26H,6-7,12-13H2,1-5H3;2*1-2H3;;2*1H/t15-,19-,21?,23?;;;;;/m0...../s1
• InChIKey: QNYXLRBYJOBVFO-GAZQMFFXSA-N
• XLogP: 7.46
• TPSA: 57.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium?

The IUPAC name of 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium (CID 164567789) is 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium.

What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium?

The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium is CC.CC.Cc1ncsc1-c1ccc([C@H](C)NC2OC2[C@@H]2CCCN2C(=O)CC(C)(C)C)cc1.[H][H].[H][H].[V].

What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium?

The InChIKey is QNYXLRBYJOBVFO-GAZQMFFXSA-N. The full InChI is InChI=1S/C24H33N3O2S.2C2H6.V.2H2/c1-15(17-8-10-18(11-9-17)22-16(2)25-14-30-22)26-23-21(29-23)19-7-6-12-27(19)20(28)13-24(3,4)5;2*1-2;;;/h8-11,14-15,19,21,23,26H,6-7,12-13H2,1-5H3;2*1-2H3;;2*1H/t15-,19-,21?,23?;;;;;/m0...../s1.

What are the key properties of 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium?

3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium has a molecular weight of 542.73 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[(2S)-2-[3-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]oxiran-2-yl]pyrrolidin-1-yl]butan-1-one;ethane;molecular hydrogen;vanadium is sourced from PubChem (CID 164567789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).