calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

C70H76CaF2N4O14 — CID 87900847

IUPACcalcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
SMILESCOc1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.COc1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.[Ca+2]
InChIInChI=1S/2C35H39FN2O7.Ca/c2*1-21(2)33-32(35(43)37-25-16-28(44-3)20-29(17-25)45-4)31(22-8-6-5-7-9-22)34(23-10-12-24(36)13-11-23)38(33)15-14-26(39)18-27(40)19-30(41)42;/h2*5-13,16-17,20-21,26-27,39-40H,14-15,18-19H2,1-4H3,(H,37,43)(H,41,42);/q;;+2/p-2/t2*26-,27-;/m11./s1
InChIKeyNTRCKKXJMBENDZ-MNSAWQCASA-L
MW1275.47 g/mol
LogP9.61
Rot. Bonds28

About calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (PubChem CID 87900847) has the molecular formula C70H76CaF2N4O14 and a molecular weight of 1275.47 g/mol. Its IUPAC name is calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

Molecular Properties

Compound Namecalcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
PubChem CID87900847
Molecular FormulaC70H76CaF2N4O14
Molecular Weight1275.47 g/mol
Exact Mass1274.50
IUPAC Namecalcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
SMILESCOc1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.COc1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.[Ca+2]
InChIInChI=1S/2C35H39FN2O7.Ca/c2*1-21(2)33-32(35(43)37-25-16-28(44-3)20-29(17-25)45-4)31(22-8-6-5-7-9-22)34(23-10-12-24(36)13-11-23)38(33)15-14-26(39)18-27(40)19-30(41)42;/h2*5-13,16-17,20-21,26-27,39-40H,14-15,18-19H2,1-4H3,(H,37,43)(H,41,42);/q;;+2/p-2/t2*26-,27-;/m11./s1
InChIKeyNTRCKKXJMBENDZ-MNSAWQCASA-L
XLogP9.61
TPSA266.16 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.47
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025513
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
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;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
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 bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 11981495

Frequently Asked Questions

What is the IUPAC name of calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?
The IUPAC name of calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (CID 87900847) is calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).
What is the SMILES notation for calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?
The canonical SMILES for calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is COc1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.COc1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.[Ca+2].
What is the InChIKey of calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?
The InChIKey is NTRCKKXJMBENDZ-MNSAWQCASA-L. The full InChI is InChI=1S/2C35H39FN2O7.Ca/c2*1-21(2)33-32(35(43)37-25-16-28(44-3)20-29(17-25)45-4)31(22-8-6-5-7-9-22)34(23-10-12-24(36)13-11-23)38(33)15-14-26(39)18-27(40)19-30(41)42;/h2*5-13,16-17,20-21,26-27,39-40H,14-15,18-19H2,1-4H3,(H,37,43)(H,41,42);/q;;+2/p-2/t2*26-,27-;/m11./s1.
What are the key properties of calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?
calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) has a molecular weight of 1275.47 g/mol, XLogP of 9.61, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((3R,5R)-7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is sourced from PubChem (CID 87900847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).