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

C34H37F6N7O6 — CID 157391610

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

(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157391610) has the molecular formula C34H37F6N7O6 and a molecular weight of 753.70 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 157391610
• Molecular Formula: C34H37F6N7O6
• Molecular Weight: 753.70 g/mol
• Exact Mass: 753.27
• IUPAC Name: (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CCc1c(NC[C@H](NCc2ccc3c(c2)OCO3)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C30H37N7O4.C4F6O2/c1-2-22-28(33-16-24(30(38)39)32-15-19-5-8-25-26(14-19)41-18-40-25)34-17-35-29(22)37-12-9-20(10-13-37)23-7-6-21-4-3-11-31-27(21)36-23;5-3(6,7)1(11)2(12)4(8,9)10/h5-8,14,17,20,24,32H,2-4,9-13,15-16,18H2,1H3,(H,31,36)(H,38,39)(H,33,34,35);/t24-;/m0./s1
• InChIKey: BMBNOGYDRKUGHX-JIDHJSLPSA-N
• XLogP: 4.81
• TPSA: 167.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.70
LogP ≤ 5	4.81
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)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157391610) is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

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

The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCc1c(NC[C@H](NCc2ccc3c(c2)OCO3)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-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is BMBNOGYDRKUGHX-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H37N7O4.C4F6O2/c1-2-22-28(33-16-24(30(38)39)32-15-19-5-8-25-26(14-19)41-18-40-25)34-17-35-29(22)37-12-9-20(10-13-37)23-7-6-21-4-3-11-31-27(21)36-23;5-3(6,7)1(11)2(12)4(8,9)10/h5-8,14,17,20,24,32H,2-4,9-13,15-16,18H2,1H3,(H,31,36)(H,38,39)(H,33,34,35);/t24-;/m0./s1.

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

(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 753.70 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157391610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).