tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium

C26H33F2N3O8S — CID 175215045

IUPACtert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1cc(O[C@H]2CCOC2)ccc1F)[C@@H](F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C26H33F2N3O8S/c1-26(2,3)40(36)30-21(17-12-15(4-5-18(17)27)39-16-8-11-38-13-16)20(28)22(32)19-23(33)29-25(35)31(24(19)34)14-6-9-37-10-7-14/h4-5,12,14,16,19-21,30H,6-11,13H2,1-3H3,(H,29,33,35)/t16-,19?,20+,21-,40?/m0/s1
InChIKeyUNXLVTQTBSQSTG-HNJBAUQOSA-N
MW585.63 g/mol
LogP1.87
Rot. Bonds9

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

tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium (PubChem CID 175215045) has the molecular formula C26H33F2N3O8S and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
PubChem CID175215045
Molecular FormulaC26H33F2N3O8S
Molecular Weight585.63 g/mol
Exact Mass585.20
IUPAC Nametert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1cc(O[C@H]2CCOC2)ccc1F)[C@@H](F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C26H33F2N3O8S/c1-26(2,3)40(36)30-21(17-12-15(4-5-18(17)27)39-16-8-11-38-13-16)20(28)22(32)19-23(33)29-25(35)31(24(19)34)14-6-9-37-10-7-14/h4-5,12,14,16,19-21,30H,6-11,13H2,1-3H3,(H,29,33,35)/t16-,19?,20+,21-,40?/m0/s1
InChIKeyUNXLVTQTBSQSTG-HNJBAUQOSA-N
XLogP1.87
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium (CID 175215045) is tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1cc(O[C@H]2CCOC2)ccc1F)[C@@H](F)C(=O)C1C(=O)NC(=O)N(C2CCOCC2)C1=O.
What is the InChIKey of tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium?
The InChIKey is UNXLVTQTBSQSTG-HNJBAUQOSA-N. The full InChI is InChI=1S/C26H33F2N3O8S/c1-26(2,3)40(36)30-21(17-12-15(4-5-18(17)27)39-16-8-11-38-13-16)20(28)22(32)19-23(33)29-25(35)31(24(19)34)14-6-9-37-10-7-14/h4-5,12,14,16,19-21,30H,6-11,13H2,1-3H3,(H,29,33,35)/t16-,19?,20+,21-,40?/m0/s1.
What are the key properties of tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium?
tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium has a molecular weight of 585.63 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium is sourced from PubChem (CID 175215045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).