tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium

C27H37F2N3O7S — CID 175215050

IUPACtert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1cc(OC2CCOCC2)ccc1F)[C@@H](F)C[C@@H]1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C27H37F2N3O7S/c1-27(2,3)40(36)31-23(19-14-18(4-5-21(19)28)39-17-8-12-38-13-9-17)22(29)15-20-24(33)30-26(35)32(25(20)34)16-6-10-37-11-7-16/h4-5,14,16-17,20,22-23,31H,6-13,15H2,1-3H3,(H,30,33,35)/t20-,22+,23+,40?/m1/s1
InChIKeyCLMCXSKHECITJT-CSDXXGRWSA-N
MW585.67 g/mol
LogP3.08
Rot. Bonds9

About tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium

tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium (PubChem CID 175215050) has the molecular formula C27H37F2N3O7S and a molecular weight of 585.67 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
PubChem CID175215050
Molecular FormulaC27H37F2N3O7S
Molecular Weight585.67 g/mol
Exact Mass585.23
IUPAC Nametert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1cc(OC2CCOCC2)ccc1F)[C@@H](F)C[C@@H]1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C27H37F2N3O7S/c1-27(2,3)40(36)31-23(19-14-18(4-5-21(19)28)39-17-8-12-38-13-9-17)22(29)15-20-24(33)30-26(35)32(25(20)34)16-6-10-37-11-7-16/h4-5,14,16-17,20,22-23,31H,6-13,15H2,1-3H3,(H,30,33,35)/t20-,22+,23+,40?/m1/s1
InChIKeyCLMCXSKHECITJT-CSDXXGRWSA-N
XLogP3.08
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium (CID 175215050) is tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1cc(OC2CCOCC2)ccc1F)[C@@H](F)C[C@@H]1C(=O)NC(=O)N(C2CCOCC2)C1=O.
What is the InChIKey of tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?
The InChIKey is CLMCXSKHECITJT-CSDXXGRWSA-N. The full InChI is InChI=1S/C27H37F2N3O7S/c1-27(2,3)40(36)31-23(19-14-18(4-5-21(19)28)39-17-8-12-38-13-9-17)22(29)15-20-24(33)30-26(35)32(25(20)34)16-6-10-37-11-7-16/h4-5,14,16-17,20,22-23,31H,6-13,15H2,1-3H3,(H,30,33,35)/t20-,22+,23+,40?/m1/s1.
What are the key properties of tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium?
tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium has a molecular weight of 585.67 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium is sourced from PubChem (CID 175215050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).