(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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C35H41F6N7O4 — CID 159074905

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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159074905) has the molecular formula C35H41F6N7O4 and a molecular weight of 737.75 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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 159074905
• Molecular Formula: C35H41F6N7O4
• Molecular Weight: 737.75 g/mol
• Exact Mass: 737.31
• 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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](NCCCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C31H41N7O2.C4F6O2/c1-2-25-29(34-20-27(31(39)40)32-16-6-10-22-8-4-3-5-9-22)35-21-36-30(25)38-18-14-23(15-19-38)26-13-12-24-11-7-17-33-28(24)37-26;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,8-9,12-13,21,23,27,32H,2,6-7,10-11,14-20H2,1H3,(H,33,37)(H,39,40)(H,34,35,36);/t27-;/m0./s1
• InChIKey: KACXAKCZINIBMJ-YCBFMBTMSA-N
• XLogP: 5.51
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.75
LogP ≤ 5	5.51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159074905) 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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NCCCc2ccccc2)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)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is KACXAKCZINIBMJ-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H41N7O2.C4F6O2/c1-2-25-29(34-20-27(31(39)40)32-16-6-10-22-8-4-3-5-9-22)35-21-36-30(25)38-18-14-23(15-19-38)26-13-12-24-11-7-17-33-28(24)37-26;5-3(6,7)1(11)2(12)4(8,9)10/h3-5,8-9,12-13,21,23,27,32H,2,6-7,10-11,14-20H2,1H3,(H,33,37)(H,39,40)(H,34,35,36);/t27-;/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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 737.75 g/mol, XLogP of 5.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-phenylpropylamino)propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159074905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).