(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid

C31H38N6O4 — CID 58149609

About (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid

(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid (PubChem CID 58149609) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
• PubChem CID: 58149609
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
• SMILES: CCc1c(NC[C@H](CCc2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C31H38N6O4/c1-2-24-29(33-17-23(31(38)39)7-5-20-6-10-26-27(16-20)41-19-40-26)34-18-35-30(24)37-14-11-21(12-15-37)25-9-8-22-4-3-13-32-28(22)36-25/h6,8-10,16,18,21,23H,2-5,7,11-15,17,19H2,1H3,(H,32,36)(H,38,39)(H,33,34,35)/t23-/m0/s1
• InChIKey: JINIDEPETYHJJP-QHCPKHFHSA-N
• XLogP: 4.65
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?

The IUPAC name of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid (CID 58149609) is (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid.

What is the SMILES notation for (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?

The canonical SMILES for (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid is CCc1c(NC[C@H](CCc2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?

The InChIKey is JINIDEPETYHJJP-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-2-24-29(33-17-23(31(38)39)7-5-20-6-10-26-27(16-20)41-19-40-26)34-18-35-30(24)37-14-11-21(12-15-37)25-9-8-22-4-3-13-32-28(22)36-25/h6,8-10,16,18,21,23H,2-5,7,11-15,17,19H2,1H3,(H,32,36)(H,38,39)(H,33,34,35)/t23-/m0/s1.

What are the key properties of (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?

(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid is sourced from PubChem (CID 58149609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).