(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid

C31H38N6O4 — CID 58149600

About (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid (PubChem CID 58149600) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid
• PubChem CID: 58149600
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid
• SMILES: CCc1c(NC[C@H](CC(=O)COc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C31H38N6O4/c1-2-26-29(33-18-23(31(39)40)17-24(38)19-41-25-8-4-3-5-9-25)34-20-35-30(26)37-15-12-21(13-16-37)27-11-10-22-7-6-14-32-28(22)36-27/h3-5,8-11,20-21,23H,2,6-7,12-19H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)/t23-/m0/s1
• InChIKey: ZMEAPZONUCPWIP-QHCPKHFHSA-N
• XLogP: 4.33
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid?

The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid (CID 58149600) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid.

What is the SMILES notation for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid?

The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid is CCc1c(NC[C@H](CC(=O)COc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid?

The InChIKey is ZMEAPZONUCPWIP-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-2-26-29(33-18-23(31(39)40)17-24(38)19-41-25-8-4-3-5-9-25)34-20-35-30(26)37-15-12-21(13-16-37)27-11-10-22-7-6-14-32-28(22)36-27/h3-5,8-11,20-21,23H,2,6-7,12-19H2,1H3,(H,32,36)(H,39,40)(H,33,34,35)/t23-/m0/s1.

What are the key properties of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid?

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 58149600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).