[(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate

C28H31ClN4O4 — CID 87616242

About [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate

[(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate (PubChem CID 87616242) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate
• PubChem CID: 87616242
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](N)C(=O)OC(=O)c3ccc(N4CCCC4)cc3Cl)cc2)n1
• InChI: InChI=1S/C28H31ClN4O4/c1-31-26-6-4-5-20(32-26)13-16-36-22-10-7-19(8-11-22)17-25(30)28(35)37-27(34)23-12-9-21(18-24(23)29)33-14-2-3-15-33/h4-12,18,25H,2-3,13-17,30H2,1H3,(H,31,32)/t25-/m0/s1
• InChIKey: ZYFFWFCMBNXGDX-VWLOTQADSA-N
• XLogP: 4.25
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?

The IUPAC name of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate (CID 87616242) is [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate.

What is the SMILES notation for [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?

The canonical SMILES for [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate is CNc1cccc(CCOc2ccc(C[C@H](N)C(=O)OC(=O)c3ccc(N4CCCC4)cc3Cl)cc2)n1.

What is the InChIKey of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?

The InChIKey is ZYFFWFCMBNXGDX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-31-26-6-4-5-20(32-26)13-16-36-22-10-7-19(8-11-22)17-25(30)28(35)37-27(34)23-12-9-21(18-24(23)29)33-14-2-3-15-33/h4-12,18,25H,2-3,13-17,30H2,1H3,(H,31,32)/t25-/m0/s1.

What are the key properties of [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate?

[(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 523.03 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoyl] 2-chloro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 87616242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).