sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride

C34H39FN3NaO5 — CID 173183730

IUPACsodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCCc1cccnc1.[H-].[Na+]
InChIInChI=1S/C34H38FN3O5.Na.H/c1-22(2)38-29(15-14-27(39)19-28(40)20-30(41)42)31(25-10-12-26(35)13-11-25)32(24-8-4-3-5-9-24)33(38)34(43)37-18-16-23-7-6-17-36-21-23;;/h3-13,17,21-22,27-28,39-40H,14-16,18-20H2,1-2H3,(H,37,43)(H,41,42);;/q;+1;-1/t27-,28-;;/m1../s1
InChIKeyBDSLVNFNWGLHOB-CXOSUTOZSA-N
MW611.69 g/mol
LogP2.55
Rot. Bonds14

About sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173183730) has the molecular formula C34H39FN3NaO5 and a molecular weight of 611.69 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID173183730
Molecular FormulaC34H39FN3NaO5
Molecular Weight611.69 g/mol
Exact Mass611.28
IUPAC Namesodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCCc1cccnc1.[H-].[Na+]
InChIInChI=1S/C34H38FN3O5.Na.H/c1-22(2)38-29(15-14-27(39)19-28(40)20-30(41)42)31(25-10-12-26(35)13-11-25)32(24-8-4-3-5-9-24)33(38)34(43)37-18-16-23-7-6-17-36-21-23;;/h3-13,17,21-22,27-28,39-40H,14-16,18-20H2,1-2H3,(H,37,43)(H,41,42);;/q;+1;-1/t27-,28-;;/m1../s1
InChIKeyBDSLVNFNWGLHOB-CXOSUTOZSA-N
XLogP2.55
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.69
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173183730) is sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCCc1cccnc1.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
The InChIKey is BDSLVNFNWGLHOB-CXOSUTOZSA-N. The full InChI is InChI=1S/C34H38FN3O5.Na.H/c1-22(2)38-29(15-14-27(39)19-28(40)20-30(41)42)31(25-10-12-26(35)13-11-25)32(24-8-4-3-5-9-24)33(38)34(43)37-18-16-23-7-6-17-36-21-23;;/h3-13,17,21-22,27-28,39-40H,14-16,18-20H2,1-2H3,(H,37,43)(H,41,42);;/q;+1;-1/t27-,28-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
sodium;(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 611.69 g/mol, XLogP of 2.55, 14 rotatable bonds, 4 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-1-propan-2-yl-5-(2-pyridin-3-ylethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173183730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).