calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C74H83CaF2N5O12 — CID 87460392

IUPACcalcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)C[C@H](N)[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.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]
InChIInChI=1S/C41H50FN3O7.C33H35FN2O5.Ca/c1-25(2)21-33(43)34(47)24-36(50)52-32(23-35(48)49)22-31(46)19-20-45-39(26(3)4)38(41(51)44-30-13-9-6-10-14-30)37(27-11-7-5-8-12-27)40(45)28-15-17-29(42)18-16-28;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;/h5-18,25-26,31-34,46-47H,19-24,43H2,1-4H3,(H,44,51)(H,48,49);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t31-,32-,33+,34+;26-,27-;/m11./s1
InChIKeyUWRROHCIZRNTOB-VCPDBAAZSA-L
MW1312.57 g/mol
LogP10.25
Rot. Bonds30

About calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 87460392) has the molecular formula C74H83CaF2N5O12 and a molecular weight of 1312.57 g/mol. Its IUPAC name is calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namecalcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID87460392
Molecular FormulaC74H83CaF2N5O12
Molecular Weight1312.57 g/mol
Exact Mass1311.56
IUPAC Namecalcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)C[C@H](N)[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.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]
InChIInChI=1S/C41H50FN3O7.C33H35FN2O5.Ca/c1-25(2)21-33(43)34(47)24-36(50)52-32(23-35(48)49)22-31(46)19-20-45-39(26(3)4)38(41(51)44-30-13-9-6-10-14-30)37(27-11-7-5-8-12-27)40(45)28-15-17-29(42)18-16-28;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;/h5-18,25-26,31-34,46-47H,19-24,43H2,1-4H3,(H,44,51)(H,48,49);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t31-,32-,33+,34+;26-,27-;/m11./s1
InChIKeyUWRROHCIZRNTOB-VCPDBAAZSA-L
XLogP10.25
TPSA281.56 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.57
LogP ≤ 510.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride
CID 173062063
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
calcium;ethane-1,2-diamine;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 173116354
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
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
magnesium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
CID 24849182
calcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);(2R)-propane-1,2-diol
CID 51041360
calcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);propan-1-ol
CID 173125778
calcium;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxidoheptanoate;methylazanium
CID 53395282
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoate
CID 87481679
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

Frequently Asked Questions

What is the IUPAC name of calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 87460392) is calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)C[C@H](N)[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.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].
What is the InChIKey of calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is UWRROHCIZRNTOB-VCPDBAAZSA-L. The full InChI is InChI=1S/C41H50FN3O7.C33H35FN2O5.Ca/c1-25(2)21-33(43)34(47)24-36(50)52-32(23-35(48)49)22-31(46)19-20-45-39(26(3)4)38(41(51)44-30-13-9-6-10-14-30)37(27-11-7-5-8-12-27)40(45)28-15-17-29(42)18-16-28;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;/h5-18,25-26,31-34,46-47H,19-24,43H2,1-4H3,(H,44,51)(H,48,49);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t31-,32-,33+,34+;26-,27-;/m11./s1.
What are the key properties of calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?
calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 1312.57 g/mol, XLogP of 10.25, 30 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 87460392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).