tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate

C26H34FN3O6S — CID 91491069

IUPACtert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c(C(C)C)n1
InChIInChI=1S/C26H34FN3O6S/c1-7-37(34,35)30-25-28-23(16(2)3)21(24(29-25)17-8-10-18(27)11-9-17)13-12-19(31)14-20(32)15-22(33)36-26(4,5)6/h8-13,16,19,31H,7,14-15H2,1-6H3,(H,28,29,30)/t19-/m1/s1
InChIKeyZFAYNVNZAJCEFU-LJQANCHMSA-N
MW535.64 g/mol
LogP4.23
Rot. Bonds11

About tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate

tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 91491069) has the molecular formula C26H34FN3O6S and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID91491069
Molecular FormulaC26H34FN3O6S
Molecular Weight535.64 g/mol
Exact Mass535.22
IUPAC Nametert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c(C(C)C)n1
InChIInChI=1S/C26H34FN3O6S/c1-7-37(34,35)30-25-28-23(16(2)3)21(24(29-25)17-8-10-18(27)11-9-17)13-12-19(31)14-20(32)15-22(33)36-26(4,5)6/h8-13,16,19,31H,7,14-15H2,1-6H3,(H,28,29,30)/t19-/m1/s1
InChIKeyZFAYNVNZAJCEFU-LJQANCHMSA-N
XLogP4.23
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 68505525
ethyl (5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 68505526
methyl (E)-3-(ethoxymethoxy)-7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxyhept-6-enoate
CID 175072372
ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 91546600
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 25178887
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 45038891
(E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 139024945
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 59712151
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane
CID 144775336
N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
CID 140795485
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91422552

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate (CID 91491069) is tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(C=C[C@@H](O)CC(=O)CC(=O)OC(C)(C)C)c(C(C)C)n1.
What is the InChIKey of tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is ZFAYNVNZAJCEFU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34FN3O6S/c1-7-37(34,35)30-25-28-23(16(2)3)21(24(29-25)17-8-10-18(27)11-9-17)13-12-19(31)14-20(32)15-22(33)36-26(4,5)6/h8-13,16,19,31H,7,14-15H2,1-6H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate?
tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 535.64 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 91491069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).