4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid

C28H35N5O5 — CID 163974549

About 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid

4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid (PubChem CID 163974549) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid
• PubChem CID: 163974549
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid
• SMILES: Cc1cc(C2CC2)cnc1N1CCN(C(=O)c2ccc(N3CCOC3=O)cc2N(C)CCCC(=O)O)CC1
• InChI: InChI=1S/C28H35N5O5/c1-19-16-21(20-5-6-20)18-29-26(19)31-10-12-32(13-11-31)27(36)23-8-7-22(33-14-15-38-28(33)37)17-24(23)30(2)9-3-4-25(34)35/h7-8,16-18,20H,3-6,9-15H2,1-2H3,(H,34,35)
• InChIKey: SSXZMQIEHLKRLN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid?

The IUPAC name of 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid (CID 163974549) is 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid.

What is the SMILES notation for 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid?

The canonical SMILES for 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid is Cc1cc(C2CC2)cnc1N1CCN(C(=O)c2ccc(N3CCOC3=O)cc2N(C)CCCC(=O)O)CC1.

What is the InChIKey of 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid?

The InChIKey is SSXZMQIEHLKRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-19-16-21(20-5-6-20)18-29-26(19)31-10-12-32(13-11-31)27(36)23-8-7-22(33-14-15-38-28(33)37)17-24(23)30(2)9-3-4-25(34)35/h7-8,16-18,20H,3-6,9-15H2,1-2H3,(H,34,35).

What are the key properties of 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid?

4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid has a molecular weight of 521.62 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(5-cyclopropyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-N-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)anilino]butanoic acid is sourced from PubChem (CID 163974549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).