2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

C27H38F2N6O5 — CID 139593519

IUPAC2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCC(C)(N)CO.O=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C23H27F2N5O4.C4H11NO/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17;1-4(2,5)3-6/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32);6H,3,5H2,1-2H3/t18-;/m0./s1
InChIKeyJXIBMMTVMVUJOQ-FERBBOLQSA-N
MW564.63 g/mol
LogP3.04
Rot. Bonds11

About 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid

2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (PubChem CID 139593519) has the molecular formula C27H38F2N6O5 and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
PubChem CID139593519
Molecular FormulaC27H38F2N6O5
Molecular Weight564.63 g/mol
Exact Mass564.29
IUPAC Name2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
SMILESCC(C)(N)CO.O=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C23H27F2N5O4.C4H11NO/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17;1-4(2,5)3-6/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32);6H,3,5H2,1-2H3/t18-;/m0./s1
InChIKeyJXIBMMTVMVUJOQ-FERBBOLQSA-N
XLogP3.04
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid (CID 139593519) is 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is CC(C)(N)CO.O=C(O)C[C@@H](c1ccc(OC(F)F)nc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is JXIBMMTVMVUJOQ-FERBBOLQSA-N. The full InChI is InChI=1S/C23H27F2N5O4.C4H11NO/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17;1-4(2,5)3-6/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32);6H,3,5H2,1-2H3/t18-;/m0./s1.
What are the key properties of 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid?
2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 564.63 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 139593519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).