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

C28H32F2N4O7S — CID 175214998

IUPACtert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
SMILESCc1ccc(Oc2ccc(F)c([C@H](N[S+]([O-])C(C)(C)C)[C@@H](F)C(=O)C3C(=O)NC(=O)N(C4CCOCC4)C3=O)c2)cn1
InChIInChI=1S/C28H32F2N4O7S/c1-15-5-6-18(14-31-15)41-17-7-8-20(29)19(13-17)23(33-42(39)28(2,3)4)22(30)24(35)21-25(36)32-27(38)34(26(21)37)16-9-11-40-12-10-16/h5-8,13-14,16,21-23,33H,9-12H2,1-4H3,(H,32,36,38)/t21?,22-,23+,42?/m1/s1
InChIKeySVTSKZRABMLDDF-HKOJGAFDSA-N
MW606.65 g/mol
LogP3.20
Rot. Bonds9

About tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-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-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium (PubChem CID 175214998) has the molecular formula C28H32F2N4O7S and a molecular weight of 606.65 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-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-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
PubChem CID175214998
Molecular FormulaC28H32F2N4O7S
Molecular Weight606.65 g/mol
Exact Mass606.20
IUPAC Nametert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
SMILESCc1ccc(Oc2ccc(F)c([C@H](N[S+]([O-])C(C)(C)C)[C@@H](F)C(=O)C3C(=O)NC(=O)N(C4CCOCC4)C3=O)c2)cn1
InChIInChI=1S/C28H32F2N4O7S/c1-15-5-6-18(14-31-15)41-17-7-8-20(29)19(13-17)23(33-42(39)28(2,3)4)22(30)24(35)21-25(36)32-27(38)34(26(21)37)16-9-11-40-12-10-16/h5-8,13-14,16,21-23,33H,9-12H2,1-4H3,(H,32,36,38)/t21?,22-,23+,42?/m1/s1
InChIKeySVTSKZRABMLDDF-HKOJGAFDSA-N
XLogP3.20
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 53.20
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-[(6-methyl-3-pyridinyl)oxy]phenyl]-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-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium (CID 175214998) is tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-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-[(6-methyl-3-pyridinyl)oxy]phenyl]-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-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium is Cc1ccc(Oc2ccc(F)c([C@H](N[S+]([O-])C(C)(C)C)[C@@H](F)C(=O)C3C(=O)NC(=O)N(C4CCOCC4)C3=O)c2)cn1.
What is the InChIKey of tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium?
The InChIKey is SVTSKZRABMLDDF-HKOJGAFDSA-N. The full InChI is InChI=1S/C28H32F2N4O7S/c1-15-5-6-18(14-31-15)41-17-7-8-20(29)19(13-17)23(33-42(39)28(2,3)4)22(30)24(35)21-25(36)32-27(38)34(26(21)37)16-9-11-40-12-10-16/h5-8,13-14,16,21-23,33H,9-12H2,1-4H3,(H,32,36,38)/t21?,22-,23+,42?/m1/s1.
What are the key properties of tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-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-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium has a molecular weight of 606.65 g/mol, XLogP of 3.20, 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-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium is sourced from PubChem (CID 175214998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).