sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

C33H34FN2NaO5 — CID 23708535

IUPACsodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccccc1.[Na+]
InChIInChI=1S/C33H35FN2O5.Na/c1-21(2)36-28(18-17-26(37)19-27(38)20-29(39)40)30(23-13-15-24(34)16-14-23)31(22-9-5-3-6-10-22)32(36)33(41)35-25-11-7-4-8-12-25;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t26-,27-;/m1./s1
InChIKeyKPLDGCHOLKPSQL-CNZCJKERSA-M
MW580.63 g/mol
LogP1.98
Rot. Bonds12

About sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23708535) has the molecular formula C33H34FN2NaO5 and a molecular weight of 580.63 g/mol. Its IUPAC name is sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23708535
Molecular FormulaC33H34FN2NaO5
Molecular Weight580.63 g/mol
Exact Mass580.23
IUPAC Namesodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccccc1.[Na+]
InChIInChI=1S/C33H35FN2O5.Na/c1-21(2)36-28(18-17-26(37)19-27(38)20-29(39)40)30(23-13-15-24(34)16-14-23)31(22-9-5-3-6-10-22)32(36)33(41)35-25-11-7-4-8-12-25;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t26-,27-;/m1./s1
InChIKeyKPLDGCHOLKPSQL-CNZCJKERSA-M
XLogP1.98
TPSA114.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23708535) is sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccccc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is KPLDGCHOLKPSQL-CNZCJKERSA-M. The full InChI is InChI=1S/C33H35FN2O5.Na/c1-21(2)36-28(18-17-26(37)19-27(38)20-29(39)40)30(23-13-15-24(34)16-14-23)31(22-9-5-3-6-10-22)32(36)33(41)35-25-11-7-4-8-12-25;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t26-,27-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 580.63 g/mol, XLogP of 1.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23708535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).