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

C30H36N6O5 — CID 58371825

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

(2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 58371825) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid
• PubChem CID: 58371825
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid
• SMILES: COc1c(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C30H36N6O5/c1-40-26-28(32-17-23(30(38)39)16-25(37)41-18-20-6-3-2-4-7-20)33-19-34-29(26)36-14-11-21(12-15-36)24-10-9-22-8-5-13-31-27(22)35-24/h2-4,6-7,9-10,19,21,23H,5,8,11-18H2,1H3,(H,31,35)(H,38,39)(H,32,33,34)/t23-/m0/s1
• InChIKey: DZBXXQCOBSJMSQ-QHCPKHFHSA-N
• XLogP: 3.87
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid (CID 58371825) is (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid.

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

The canonical SMILES for (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid is COc1c(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is DZBXXQCOBSJMSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-40-26-28(32-17-23(30(38)39)16-25(37)41-18-20-6-3-2-4-7-20)33-19-34-29(26)36-14-11-21(12-15-36)24-10-9-22-8-5-13-31-27(22)35-24/h2-4,6-7,9-10,19,21,23H,5,8,11-18H2,1H3,(H,31,35)(H,38,39)(H,32,33,34)/t23-/m0/s1.

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

(2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 560.66 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-methoxy-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 58371825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).