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

C31H39N7O3 — CID 59550785

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

(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid (PubChem CID 59550785) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid
• PubChem CID: 59550785
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid
• SMILES: CCc1c(NC[C@H](NC(=O)CCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C31H39N7O3/c1-2-24-29(33-19-26(31(40)41)36-27(39)13-10-21-7-4-3-5-8-21)34-20-35-30(24)38-17-14-22(15-18-38)25-12-11-23-9-6-16-32-28(23)37-25/h3-5,7-8,11-12,20,22,26H,2,6,9-10,13-19H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35)/t26-/m0/s1
• InChIKey: MMXQJJXQPKCGBA-SANMLTNESA-N
• XLogP: 3.79
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid (CID 59550785) is (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid.

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

The canonical SMILES for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid is CCc1c(NC[C@H](NC(=O)CCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is MMXQJJXQPKCGBA-SANMLTNESA-N. The full InChI is InChI=1S/C31H39N7O3/c1-2-24-29(33-19-26(31(40)41)36-27(39)13-10-21-7-4-3-5-8-21)34-20-35-30(24)38-17-14-22(15-18-38)25-12-11-23-9-6-16-32-28(23)37-25/h3-5,7-8,11-12,20,22,26H,2,6,9-10,13-19H2,1H3,(H,32,37)(H,36,39)(H,40,41)(H,33,34,35)/t26-/m0/s1.

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

(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 557.70 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 59550785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).