sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C36H35F2N2NaO7 — CID 158922725

IUPACsodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)cc1.[Na+]
InChIInChI=1S/C36H36F2N2O7.Na/c1-21(2)40-30(17-16-28(41)18-29(42)19-31(43)44)32(23-8-12-26(37)13-9-23)33(24-10-14-27(38)15-11-24)34(40)35(45)39-20-22-4-6-25(7-5-22)36(46)47-3;/h4-17,21,28-29,41-42H,18-20H2,1-3H3,(H,39,45)(H,43,44);/q;+1/p-1/b17-16+;/t28-,29-;/m1./s1
InChIKeyBNDJUWDMWHVGJU-OOLOAUQTSA-M
MW668.67 g/mol
LogP1.67
Rot. Bonds13

About sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 158922725) has the molecular formula C36H35F2N2NaO7 and a molecular weight of 668.67 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID158922725
Molecular FormulaC36H35F2N2NaO7
Molecular Weight668.67 g/mol
Exact Mass668.23
IUPAC Namesodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)cc1.[Na+]
InChIInChI=1S/C36H36F2N2O7.Na/c1-21(2)40-30(17-16-28(41)18-29(42)19-31(43)44)32(23-8-12-26(37)13-9-23)33(24-10-14-27(38)15-11-24)34(40)35(45)39-20-22-4-6-25(7-5-22)36(46)47-3;/h4-17,21,28-29,41-42H,18-20H2,1-3H3,(H,39,45)(H,43,44);/q;+1/p-1/b17-16+;/t28-,29-;/m1./s1
InChIKeyBNDJUWDMWHVGJU-OOLOAUQTSA-M
XLogP1.67
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.67
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 159824944
sodium (E,3R,5S)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 162337227
disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 14498223
sodium (3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 131738075
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11354255
methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 90805036
sodium (E,3S,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23724787
sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 161137952
(3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 91895923
potassium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 25068800
sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173213804
methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91251501

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 158922725) is sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)cc1.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is BNDJUWDMWHVGJU-OOLOAUQTSA-M. The full InChI is InChI=1S/C36H36F2N2O7.Na/c1-21(2)40-30(17-16-28(41)18-29(42)19-31(43)44)32(23-8-12-26(37)13-9-23)33(24-10-14-27(38)15-11-24)34(40)35(45)39-20-22-4-6-25(7-5-22)36(46)47-3;/h4-17,21,28-29,41-42H,18-20H2,1-3H3,(H,39,45)(H,43,44);/q;+1/p-1/b17-16+;/t28-,29-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 668.67 g/mol, XLogP of 1.67, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 158922725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).