calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)

C68H74CaF2N4O10+2 — CID 175673589

IUPACcalcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)
SMILESCOC(CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.COC(CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.[Ca+2]
InChIInChI=1S/2C34H37FN2O5.Ca/c2*1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40;/h2*4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40);/q;;+2/t2*27-,28?;/m11./s1
InChIKeyWSJYEDNFTDTVCI-OSQCPAHESA-N
MW1185.43 g/mol
LogP13.55
Rot. Bonds26

About calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)

calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid) (PubChem CID 175673589) has the molecular formula C68H74CaF2N4O10+2 and a molecular weight of 1185.43 g/mol. Its IUPAC name is calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid).

Molecular Properties

Compound Namecalcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)
PubChem CID175673589
Molecular FormulaC68H74CaF2N4O10+2
Molecular Weight1185.43 g/mol
Exact Mass1184.50
IUPAC Namecalcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)
SMILESCOC(CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.COC(CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.[Ca+2]
InChIInChI=1S/2C34H37FN2O5.Ca/c2*1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40;/h2*4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40);/q;;+2/t2*27-,28?;/m11./s1
InChIKeyWSJYEDNFTDTVCI-OSQCPAHESA-N
XLogP13.55
TPSA201.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.43
LogP ≤ 513.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid
CID 122531815
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2-[(1R,3R)-5-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-1,3-dihydroxypentyl]propanedioic acid;hydride
CID 173142903
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
CID 75204412
7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025513
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;nitric acid
CID 75204291
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11479158
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11490572

Frequently Asked Questions

What is the IUPAC name of calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)?
The IUPAC name of calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid) (CID 175673589) is calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid).
What is the SMILES notation for calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)?
The canonical SMILES for calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid) is COC(CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.COC(CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.[Ca+2].
What is the InChIKey of calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)?
The InChIKey is WSJYEDNFTDTVCI-OSQCPAHESA-N. The full InChI is InChI=1S/2C34H37FN2O5.Ca/c2*1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40;/h2*4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40);/q;;+2/t2*27-,28?;/m11./s1.
What are the key properties of calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)?
calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid) has a molecular weight of 1185.43 g/mol, XLogP of 13.55, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid) is sourced from PubChem (CID 175673589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).