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

C67H72CaF2N4O12 — CID 173142903

IUPACcalcium;(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
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)C(C(=O)O)C(=O)O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C34H35FN2O7.C33H35FN2O5.Ca.2H/c1-20(2)30-29(32(40)36-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)31(22-13-15-23(35)16-14-22)37(30)18-17-25(38)19-26(39)28(33(41)42)34(43)44;1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;/h3-16,20,25-26,28,38-39H,17-19H2,1-2H3,(H,36,40)(H,41,42)(H,43,44);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;/q;;+2;2*-1/t25-,26-;26-,27-;;;/m11.../s1
InChIKeyFIPZHWZTRVEUKZ-FQIBPSNUSA-N
MW1203.40 g/mol
LogP11.78
Rot. Bonds25

About 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

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 (PubChem CID 173142903) has the molecular formula C67H72CaF2N4O12 and a molecular weight of 1203.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecalcium;(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
PubChem CID173142903
Molecular FormulaC67H72CaF2N4O12
Molecular Weight1203.40 g/mol
Exact Mass1202.47
IUPAC Namecalcium;(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
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)C(C(=O)O)C(=O)O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C34H35FN2O7.C33H35FN2O5.Ca.2H/c1-20(2)30-29(32(40)36-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)31(22-13-15-23(35)16-14-22)37(30)18-17-25(38)19-26(39)28(33(41)42)34(43)44;1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;/h3-16,20,25-26,28,38-39H,17-19H2,1-2H3,(H,36,40)(H,41,42)(H,43,44);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;/q;;+2;2*-1/t25-,26-;26-,27-;;;/m11.../s1
InChIKeyFIPZHWZTRVEUKZ-FQIBPSNUSA-N
XLogP11.78
TPSA260.88 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.40
LogP ≤ 511.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
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
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
calcium bis((5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic acid)
CID 175673589
(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-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid
CID 76578163
(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
dicalcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);hydride;hydrate
CID 172998627
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
(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate
CID 140538435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)C(C(=O)O)C(=O)O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of 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?
The InChIKey is FIPZHWZTRVEUKZ-FQIBPSNUSA-N. The full InChI is InChI=1S/C34H35FN2O7.C33H35FN2O5.Ca.2H/c1-20(2)30-29(32(40)36-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)31(22-13-15-23(35)16-14-22)37(30)18-17-25(38)19-26(39)28(33(41)42)34(43)44;1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;/h3-16,20,25-26,28,38-39H,17-19H2,1-2H3,(H,36,40)(H,41,42)(H,43,44);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;/q;;+2;2*-1/t25-,26-;26-,27-;;;/m11.../s1.
What are the key properties of 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?
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 has a molecular weight of 1203.40 g/mol, XLogP of 11.78, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173142903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).