[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate

C31H30N4O4 — CID 175307329

About [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate

[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate (PubChem CID 175307329) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate.

Molecular Properties

• Compound Name: [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate
• PubChem CID: 175307329
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate
• SMILES: Cc1c(NCc2ccc(COC(=O)[C@H](N)CO)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
• InChI: InChI=1S/C31H30N4O4/c1-21-27(25-6-3-2-4-7-25)8-5-9-29(21)35-17-22-10-11-26(20-39-31(37)28(33)18-36)30(13-22)38-19-24-12-23(14-32)15-34-16-24/h2-13,15-16,28,35-36H,17-20,33H2,1H3/t28-/m1/s1
• InChIKey: WUJPAYIUJRYXOW-MUUNZHRXSA-N
• XLogP: 4.48
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate?

The IUPAC name of [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate (CID 175307329) is [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate.

What is the SMILES notation for [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate?

The canonical SMILES for [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate is Cc1c(NCc2ccc(COC(=O)[C@H](N)CO)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1.

What is the InChIKey of [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate?

The InChIKey is WUJPAYIUJRYXOW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-21-27(25-6-3-2-4-7-25)8-5-9-29(21)35-17-22-10-11-26(20-39-31(37)28(33)18-36)30(13-22)38-19-24-12-23(14-32)15-34-16-24/h2-13,15-16,28,35-36H,17-20,33H2,1H3/t28-/m1/s1.

What are the key properties of [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate?

[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate has a molecular weight of 522.61 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 175307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).