(2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C39H45F6N7O7 — CID 91439504

About (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 91439504) has the molecular formula C39H45F6N7O7 and a molecular weight of 837.82 g/mol. Its IUPAC name is (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 91439504
• Molecular Formula: C39H45F6N7O7
• Molecular Weight: 837.82 g/mol
• Exact Mass: 837.33
• IUPAC Name: (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCOC(=O)C(Cc1ccccc1)NC(=O)C[C@@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1CC)C(=O)O.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C35H45N7O5.C4F6O2/c1-3-27-32(37-21-26(34(44)45)20-30(43)40-29(35(46)47-4-2)19-23-9-6-5-7-10-23)38-22-39-33(27)42-17-14-24(15-18-42)28-13-12-25-11-8-16-36-31(25)41-28;5-3(6,7)1(11)2(12)4(8,9)10/h5-7,9-10,12-13,22,24,26,29H,3-4,8,11,14-21H2,1-2H3,(H,36,41)(H,40,43)(H,44,45)(H,37,38,39);/t26-,29?;/m0./s1
• InChIKey: LRNBYOROTKRSQD-PDVQBYMGSA-N
• XLogP: 5.22
• TPSA: 192.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.82
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 91439504) is (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCOC(=O)C(Cc1ccccc1)NC(=O)C[C@@H](CNc1ncnc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1CC)C(=O)O.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is LRNBYOROTKRSQD-PDVQBYMGSA-N. The full InChI is InChI=1S/C35H45N7O5.C4F6O2/c1-3-27-32(37-21-26(34(44)45)20-30(43)40-29(35(46)47-4-2)19-23-9-6-5-7-10-23)38-22-39-33(27)42-17-14-24(15-18-42)28-13-12-25-11-8-16-36-31(25)41-28;5-3(6,7)1(11)2(12)4(8,9)10/h5-7,9-10,12-13,22,24,26,29H,3-4,8,11,14-21H2,1-2H3,(H,36,41)(H,40,43)(H,44,45)(H,37,38,39);/t26-,29?;/m0./s1.

What are the key properties of (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 837.82 g/mol, XLogP of 5.22, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 91439504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).