benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate

C23H30N4O3 — CID 177219689

About benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate

benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate (PubChem CID 177219689) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
• PubChem CID: 177219689
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
• SMILES: CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1[C@H](c2cccnc2)CCN1C
• InChI: InChI=1S/C23H30N4O3/c1-17(2)21(22(28)30-16-18-9-6-5-7-10-18)26(4)23(29)27-20(12-14-25(27)3)19-11-8-13-24-15-19/h5-11,13,15,17,20-21H,12,14,16H2,1-4H3/t20-,21-/m0/s1
• InChIKey: BSAPVZHGZNBEOD-SFTDATJTSA-N
• XLogP: 3.49
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate?

The IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate (CID 177219689) is benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate.

What is the SMILES notation for benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate?

The canonical SMILES for benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1[C@H](c2cccnc2)CCN1C.

What is the InChIKey of benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate?

The InChIKey is BSAPVZHGZNBEOD-SFTDATJTSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17(2)21(22(28)30-16-18-9-6-5-7-10-18)26(4)23(29)27-20(12-14-25(27)3)19-11-8-13-24-15-19/h5-11,13,15,17,20-21H,12,14,16H2,1-4H3/t20-,21-/m0/s1.

What are the key properties of benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate?

benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate has a molecular weight of 410.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 177219689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).