(R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide

C26H35F2N3O7S — CID 163210701

IUPAC(R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1cc(O[C@H]2CCOC2)ccc1F)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C26H35F2N3O7S/c1-26(2,3)39(35)30-22(18-12-16(4-5-20(18)27)38-17-8-11-37-14-17)21(28)13-19-23(32)29-25(34)31(24(19)33)15-6-9-36-10-7-15/h4-5,12,15,17,19,21-22,30H,6-11,13-14H2,1-3H3,(H,29,32,34)/t17-,19?,21-,22-,39+/m0/s1
InChIKeyXMPWROGHDZDSRM-WXTVQBLSSA-N
MW571.64 g/mol
LogP2.69
Rot. Bonds9

About (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 163210701) has the molecular formula C26H35F2N3O7S and a molecular weight of 571.64 g/mol. Its IUPAC name is (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide
PubChem CID163210701
Molecular FormulaC26H35F2N3O7S
Molecular Weight571.64 g/mol
Exact Mass571.22
IUPAC Name(R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1cc(O[C@H]2CCOC2)ccc1F)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C26H35F2N3O7S/c1-26(2,3)39(35)30-22(18-12-16(4-5-20(18)27)38-17-8-11-37-14-17)21(28)13-19-23(32)29-25(34)31(24(19)33)15-6-9-36-10-7-15/h4-5,12,15,17,19,21-22,30H,6-11,13-14H2,1-3H3,(H,29,32,34)/t17-,19?,21-,22-,39+/m0/s1
InChIKeyXMPWROGHDZDSRM-WXTVQBLSSA-N
XLogP2.69
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide (CID 163210701) is (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](c1cc(O[C@H]2CCOC2)ccc1F)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O.
What is the InChIKey of (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XMPWROGHDZDSRM-WXTVQBLSSA-N. The full InChI is InChI=1S/C26H35F2N3O7S/c1-26(2,3)39(35)30-22(18-12-16(4-5-20(18)27)38-17-8-11-37-14-17)21(28)13-19-23(32)29-25(34)31(24(19)33)15-6-9-36-10-7-15/h4-5,12,15,17,19,21-22,30H,6-11,13-14H2,1-3H3,(H,29,32,34)/t17-,19?,21-,22-,39+/m0/s1.
What are the key properties of (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 571.64 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S,2S)-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]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163210701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).