calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine

C47H67CaF2N7O12S2 — CID 173084502

IUPACcalcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
SMILESCC(C)N.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/2C22H28FN3O6S.C3H9N.Ca.2H/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-3(2)4;;;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);3H,4H2,1-2H3;;;/q;;;+2;2*-1/t2*16-,17-;;;;/m11..../s1
InChIKeyDFHSKAQUFZIXNM-KFNPYINISA-N
MW1064.30 g/mol
LogP5.00
Rot. Bonds20

About calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine

calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine (PubChem CID 173084502) has the molecular formula C47H67CaF2N7O12S2 and a molecular weight of 1064.30 g/mol. Its IUPAC name is calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine.

Molecular Properties

Compound Namecalcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
PubChem CID173084502
Molecular FormulaC47H67CaF2N7O12S2
Molecular Weight1064.30 g/mol
Exact Mass1063.39
IUPAC Namecalcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
SMILESCC(C)N.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/2C22H28FN3O6S.C3H9N.Ca.2H/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-3(2)4;;;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);3H,4H2,1-2H3;;;/q;;;+2;2*-1/t2*16-,17-;;;;/m11..../s1
InChIKeyDFHSKAQUFZIXNM-KFNPYINISA-N
XLogP5.00
TPSA307.86 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001064.30
LogP ≤ 55.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;copper;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride
CID 173079363
CID 24783646
CID 24783646
acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
CID 66632161
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methylsulfonyl(trideuteriomethyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 25235015
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(trideuteriomethylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 25241190
(E,3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
CID 143686581
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;(1R)-1-naphthalen-1-ylethanamine
CID 71476882
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 58890795
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)
CID 24762229
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112

Frequently Asked Questions

What is the IUPAC name of calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine?
The IUPAC name of calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine (CID 173084502) is calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine.
What is the SMILES notation for calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine?
The canonical SMILES for calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine is CC(C)N.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine?
The InChIKey is DFHSKAQUFZIXNM-KFNPYINISA-N. The full InChI is InChI=1S/2C22H28FN3O6S.C3H9N.Ca.2H/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-3(2)4;;;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);3H,4H2,1-2H3;;;/q;;;+2;2*-1/t2*16-,17-;;;;/m11..../s1.
What are the key properties of calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine?
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine has a molecular weight of 1064.30 g/mol, XLogP of 5.00, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine is sourced from PubChem (CID 173084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).