2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C28H27N5O5 — CID 91251036

About 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 91251036) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 91251036
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOc1nc(N)c(C#N)c(-c2ccccc2)c1C#N
• InChI: InChI=1S/C28H27N5O5/c1-18(2)24(32-28(35)38-17-19-9-5-3-6-10-19)27(34)37-14-13-36-26-22(16-30)23(20-11-7-4-8-12-20)21(15-29)25(31)33-26/h3-12,18,24H,13-14,17H2,1-2H3,(H2,31,33)(H,32,35)/t24-/m0/s1
• InChIKey: GOQTZFADZZCXJV-DEOSSOPVSA-N
• XLogP: 3.95
• TPSA: 160.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 91251036) is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCOc1nc(N)c(C#N)c(-c2ccccc2)c1C#N.

What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is GOQTZFADZZCXJV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-18(2)24(32-28(35)38-17-19-9-5-3-6-10-19)27(34)37-14-13-36-26-22(16-30)23(20-11-7-4-8-12-20)21(15-29)25(31)33-26/h3-12,18,24H,13-14,17H2,1-2H3,(H2,31,33)(H,32,35)/t24-/m0/s1.

What are the key properties of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 513.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 91251036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).