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

C36H41F6N7O5 — CID 90878666

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

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 90878666) has the molecular formula C36H41F6N7O5 and a molecular weight of 765.76 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 90878666
• Molecular Formula: C36H41F6N7O5
• Molecular Weight: 765.76 g/mol
• Exact Mass: 765.31
• IUPAC Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](CC(=O)N[C@@H](C)c2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C32H41N7O3.C4F6O2/c1-3-26-30(34-19-25(32(41)42)18-28(40)37-21(2)22-8-5-4-6-9-22)35-20-36-31(26)39-16-13-23(14-17-39)27-12-11-24-10-7-15-33-29(24)38-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,8-9,11-12,20-21,23,25H,3,7,10,13-19H2,1-2H3,(H,33,38)(H,37,40)(H,41,42)(H,34,35,36);/t21-,25-;/m0./s1
• InChIKey: YPNPBTOZWNXEGQ-OWEKSZQWSA-N
• XLogP: 5.81
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 90878666) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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

The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](CC(=O)N[C@@H](C)c2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.

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

The InChIKey is YPNPBTOZWNXEGQ-OWEKSZQWSA-N. The full InChI is InChI=1S/C32H41N7O3.C4F6O2/c1-3-26-30(34-19-25(32(41)42)18-28(40)37-21(2)22-8-5-4-6-9-22)35-20-36-31(26)39-16-13-23(14-17-39)27-12-11-24-10-7-15-33-29(24)38-27;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,8-9,11-12,20-21,23,25H,3,7,10,13-19H2,1-2H3,(H,33,38)(H,37,40)(H,41,42)(H,34,35,36);/t21-,25-;/m0./s1.

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

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 765.76 g/mol, XLogP of 5.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 90878666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).