4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile

C29H33N3O5 — CID 160540136

About 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile

4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile (PubChem CID 160540136) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile
• PubChem CID: 160540136
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile
• SMILES: COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO
• InChI: InChI=1S/C29H33N3O5/c1-28(2,31)22-16-23(20-7-5-19(18-30)6-8-20)32-27(17-22)29(3,35)12-11-24(34)21-9-10-25(37-14-13-33)26(15-21)36-4/h5-10,15-17,33,35H,11-14,31H2,1-4H3/t29-/m0/s1
• InChIKey: SWLAUEXWPMYYAF-LJAQVGFWSA-N
• XLogP: 4.06
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile?

The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile (CID 160540136) is 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile is COc1cc(C(=O)CC[C@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO.

What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile?

The InChIKey is SWLAUEXWPMYYAF-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-28(2,31)22-16-23(20-7-5-19(18-30)6-8-20)32-27(17-22)29(3,35)12-11-24(34)21-9-10-25(37-14-13-33)26(15-21)36-4/h5-10,15-17,33,35H,11-14,31H2,1-4H3/t29-/m0/s1.

What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile?

4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile has a molecular weight of 503.60 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopropan-2-yl)-6-[(2S)-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 160540136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).