calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

C76H90CaF4N12O18S4 — CID 166177188

IUPACcalcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
SMILESCC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C38H46F2N6O9S2.Ca/c2*1-21(2)33-29(17-16-27(47)18-28(48)19-31(50)51)35(23-8-12-25(39)13-9-23)43-38(41-33)46(6)57(54,55)20-30(49)32-34(22(3)4)42-37(45(5)56(7,52)53)44-36(32)24-10-14-26(40)15-11-24;/h2*8-17,21-22,27-28,30,47-49H,18-20H2,1-7H3,(H,50,51);/q;;+2/p-2/b2*17-16+;/t2*27-,28-,30?;/m11./s1
InChIKeyGTNJRFRASPNTQH-JIDYJZCNSA-L
MW1703.96 g/mol
LogP6.19
Rot. Bonds34

About calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) (PubChem CID 166177188) has the molecular formula C76H90CaF4N12O18S4 and a molecular weight of 1703.96 g/mol. Its IUPAC name is calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate).

Molecular Properties

Compound Namecalcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
PubChem CID166177188
Molecular FormulaC76H90CaF4N12O18S4
Molecular Weight1703.96 g/mol
Exact Mass1702.49
IUPAC Namecalcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
SMILESCC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C38H46F2N6O9S2.Ca/c2*1-21(2)33-29(17-16-27(47)18-28(48)19-31(50)51)35(23-8-12-25(39)13-9-23)43-38(41-33)46(6)57(54,55)20-30(49)32-34(22(3)4)42-37(45(5)56(7,52)53)44-36(32)24-10-14-26(40)15-11-24;/h2*8-17,21-22,27-28,30,47-49H,18-20H2,1-7H3,(H,50,51);/q;;+2/p-2/b2*17-16+;/t2*27-,28-,30?;/m11./s1
InChIKeyGTNJRFRASPNTQH-JIDYJZCNSA-L
XLogP6.19
TPSA454.28 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001703.96
LogP ≤ 56.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?
The IUPAC name of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) (CID 166177188) is calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate).
What is the SMILES notation for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?
The canonical SMILES for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) is CC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(=O)(=O)CC(O)c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?
The InChIKey is GTNJRFRASPNTQH-JIDYJZCNSA-L. The full InChI is InChI=1S/2C38H46F2N6O9S2.Ca/c2*1-21(2)33-29(17-16-27(47)18-28(48)19-31(50)51)35(23-8-12-25(39)13-9-23)43-38(41-33)46(6)57(54,55)20-30(49)32-34(22(3)4)42-37(45(5)56(7,52)53)44-36(32)24-10-14-26(40)15-11-24;/h2*8-17,21-22,27-28,30,47-49H,18-20H2,1-7H3,(H,50,51);/q;;+2/p-2/b2*17-16+;/t2*27-,28-,30?;/m11./s1.
What are the key properties of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) has a molecular weight of 1703.96 g/mol, XLogP of 6.19, 34 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[[2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2-hydroxyethyl]sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) is sourced from PubChem (CID 166177188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).