calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine

C56H67CaF2N7O12S2 — CID 173494527

IUPACcalcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine
SMILESCC(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-].CC(N)c1cccc2ccccc12.[Ca+2]
InChIInChI=1S/2C22H28FN3O6S.C12H13N.Ca/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;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);2-9H,13H2,1H3;/q;;;+2/p-2/t2*16-,17-;;/m11../s1
InChIKeyJALGYDNLAPCACH-OHBNMPQMSA-L
MW1172.40 g/mol
LogP4.61
Rot. Bonds21

About calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine

calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine (PubChem CID 173494527) has the molecular formula C56H67CaF2N7O12S2 and a molecular weight of 1172.40 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-enoate);1-naphthalen-1-ylethanamine.

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-enoate);1-naphthalen-1-ylethanamine
PubChem CID173494527
Molecular FormulaC56H67CaF2N7O12S2
Molecular Weight1172.40 g/mol
Exact Mass1171.39
IUPAC Namecalcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine
SMILESCC(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-].CC(N)c1cccc2ccccc12.[Ca+2]
InChIInChI=1S/2C22H28FN3O6S.C12H13N.Ca/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;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);2-9H,13H2,1H3;/q;;;+2/p-2/t2*16-,17-;;/m11../s1
InChIKeyJALGYDNLAPCACH-OHBNMPQMSA-L
XLogP4.61
TPSA313.52 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.40
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine with MolForge

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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-enoate);1-naphthalen-1-ylethanamine?
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-enoate);1-naphthalen-1-ylethanamine (CID 173494527) is calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine.
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-enoate);1-naphthalen-1-ylethanamine?
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-enoate);1-naphthalen-1-ylethanamine is 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-].CC(N)c1cccc2ccccc12.[Ca+2].
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-enoate);1-naphthalen-1-ylethanamine?
The InChIKey is JALGYDNLAPCACH-OHBNMPQMSA-L. The full InChI is InChI=1S/2C22H28FN3O6S.C12H13N.Ca/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;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);2-9H,13H2,1H3;/q;;;+2/p-2/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-enoate);1-naphthalen-1-ylethanamine?
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate);1-naphthalen-1-ylethanamine has a molecular weight of 1172.40 g/mol, XLogP of 4.61, 21 rotatable bonds, 5 hydrogen bond donors, and 17 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-enoate);1-naphthalen-1-ylethanamine is sourced from PubChem (CID 173494527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).