3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid

C27H37N5O5 — CID 122586162

About 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid (PubChem CID 122586162) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid
• PubChem CID: 122586162
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid
• SMILES: CCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C27H37N5O5/c1-6-17(11-24(33)34)18-8-9-23(22(10-18)30-19-13-28-25(29-14-19)36-7-2)31-15-21-12-20(31)16-32(21)26(35)37-27(3,4)5/h8-10,13-14,17,20-21,30H,6-7,11-12,15-16H2,1-5H3,(H,33,34)/t17?,20-,21-/m0/s1
• InChIKey: LPETWCHPOLIDCA-FUKGKQRISA-N
• XLogP: 4.79
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

The IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid (CID 122586162) is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid.

What is the SMILES notation for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

The canonical SMILES for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid is CCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cn1.

What is the InChIKey of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

The InChIKey is LPETWCHPOLIDCA-FUKGKQRISA-N. The full InChI is InChI=1S/C27H37N5O5/c1-6-17(11-24(33)34)18-8-9-23(22(10-18)30-19-13-28-25(29-14-19)36-7-2)31-15-21-12-20(31)16-32(21)26(35)37-27(3,4)5/h8-10,13-14,17,20-21,30H,6-7,11-12,15-16H2,1-5H3,(H,33,34)/t17?,20-,21-/m0/s1.

What are the key properties of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid?

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid has a molecular weight of 511.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122586162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).