(2S)-2-[[[2-methoxy-5-methyl-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

C31H38N6O5 — CID 58371820

About (2S)-2-[[[2-methoxy-5-methyl-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-[[[2-methoxy-5-methyl-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 58371820) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S)-2-[[[2-methoxy-5-methyl-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-[[[2-methoxy-5-methyl-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: 58371820
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: (2S)-2-[[[2-methoxy-5-methyl-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: COc1nc(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
• InChI: InChI=1S/C31H38N6O5/c1-20-27(33-18-24(30(39)40)17-26(38)42-19-21-7-4-3-5-8-21)35-31(41-2)36-29(20)37-15-12-22(13-16-37)25-11-10-23-9-6-14-32-28(23)34-25/h3-5,7-8,10-11,22,24H,6,9,12-19H2,1-2H3,(H,32,34)(H,39,40)(H,33,35,36)/t24-/m0/s1
• InChIKey: AXYWUSRRNIFJPU-DEOSSOPVSA-N
• XLogP: 4.18
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-methoxy-5-methyl-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-[[[2-methoxy-5-methyl-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 58371820) is (2S)-2-[[[2-methoxy-5-methyl-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-[[[2-methoxy-5-methyl-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-[[[2-methoxy-5-methyl-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 COc1nc(NC[C@H](CC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.

What is the InChIKey of (2S)-2-[[[2-methoxy-5-methyl-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 AXYWUSRRNIFJPU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-20-27(33-18-24(30(39)40)17-26(38)42-19-21-7-4-3-5-8-21)35-31(41-2)36-29(20)37-15-12-22(13-16-37)25-11-10-23-9-6-14-32-28(23)34-25/h3-5,7-8,10-11,22,24H,6,9,12-19H2,1-2H3,(H,32,34)(H,39,40)(H,33,35,36)/t24-/m0/s1.

What are the key properties of (2S)-2-[[[2-methoxy-5-methyl-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-[[[2-methoxy-5-methyl-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 574.68 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-methoxy-5-methyl-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 58371820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).