(4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate

C35H35F3N4O8S — CID 87313356

IUPAC(4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate
SMILESCOc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)OS(=O)(=O)c5ccc(C)cc5)cc4)nc(N)n3)C(F)(F)F)cc2)c1.O.O
InChIInChI=1S/C35H31F3N4O6S.2H2O/c1-21-6-16-28(17-7-21)49(44,45)48-33(43)29(39)18-22-8-10-24(11-9-22)30-20-31(42-34(40)41-30)47-32(35(36,37)38)25-14-12-23(13-15-25)26-4-3-5-27(19-26)46-2;;/h3-17,19-20,29,32H,18,39H2,1-2H3,(H2,40,41,42);2*1H2/t29-,32+;;/m0../s1
InChIKeyQFXSRXOQHPVCJK-BTORYOSNSA-N
MW728.75 g/mol
LogP4.54
Rot. Bonds11

About (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate

(4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate (PubChem CID 87313356) has the molecular formula C35H35F3N4O8S and a molecular weight of 728.75 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate
PubChem CID87313356
Molecular FormulaC35H35F3N4O8S
Molecular Weight728.75 g/mol
Exact Mass728.21
IUPAC Name(4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate
SMILESCOc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)OS(=O)(=O)c5ccc(C)cc5)cc4)nc(N)n3)C(F)(F)F)cc2)c1.O.O
InChIInChI=1S/C35H31F3N4O6S.2H2O/c1-21-6-16-28(17-7-21)49(44,45)48-33(43)29(39)18-22-8-10-24(11-9-22)30-20-31(42-34(40)41-30)47-32(35(36,37)38)25-14-12-23(13-15-25)26-4-3-5-27(19-26)46-2;;/h3-17,19-20,29,32H,18,39H2,1-2H3,(H2,40,41,42);2*1H2/t29-,32+;;/m0../s1
InChIKeyQFXSRXOQHPVCJK-BTORYOSNSA-N
XLogP4.54
TPSA219.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.75
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate?
The IUPAC name of (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate (CID 87313356) is (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate.
What is the SMILES notation for (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate?
The canonical SMILES for (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate is COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)OS(=O)(=O)c5ccc(C)cc5)cc4)nc(N)n3)C(F)(F)F)cc2)c1.O.O.
What is the InChIKey of (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate?
The InChIKey is QFXSRXOQHPVCJK-BTORYOSNSA-N. The full InChI is InChI=1S/C35H31F3N4O6S.2H2O/c1-21-6-16-28(17-7-21)49(44,45)48-33(43)29(39)18-22-8-10-24(11-9-22)30-20-31(42-34(40)41-30)47-32(35(36,37)38)25-14-12-23(13-15-25)26-4-3-5-27(19-26)46-2;;/h3-17,19-20,29,32H,18,39H2,1-2H3,(H2,40,41,42);2*1H2/t29-,32+;;/m0../s1.
What are the key properties of (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate?
(4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate has a molecular weight of 728.75 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate;dihydrate is sourced from PubChem (CID 87313356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).