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-enoic acid;hydride

C35H36F2N3NaO6 — CID 173183714

IUPACsodium;(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-enoic acid;hydride
SMILESCC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1.[H-].[Na+]
InChIInChI=1S/C35H35F2N3O6.Na.H/c1-20(2)40-29(16-15-27(41)18-28(42)19-31(44)45)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(40)35(46)39-26-13-3-21(4-14-26)17-30(38)43;;/h3-16,20,27-28,41-42H,17-19H2,1-2H3,(H2,38,43)(H,39,46)(H,44,45);;/q;+1;-1/t27-,28-;;/m1../s1
InChIKeyBKZHSMROAAEFBT-CXOSUTOZSA-N
MW655.67 g/mol
LogP2.68
Rot. Bonds13

About 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-enoic acid;hydride

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-enoic acid;hydride (PubChem CID 173183714) has the molecular formula C35H36F2N3NaO6 and a molecular weight of 655.67 g/mol. Its IUPAC name is 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-enoic acid;hydride.

Molecular Properties

Compound Namesodium;(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-enoic acid;hydride
PubChem CID173183714
Molecular FormulaC35H36F2N3NaO6
Molecular Weight655.67 g/mol
Exact Mass655.25
IUPAC Namesodium;(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-enoic acid;hydride
SMILESCC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1.[H-].[Na+]
InChIInChI=1S/C35H35F2N3O6.Na.H/c1-20(2)40-29(16-15-27(41)18-28(42)19-31(44)45)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(40)35(46)39-26-13-3-21(4-14-26)17-30(38)43;;/h3-16,20,27-28,41-42H,17-19H2,1-2H3,(H2,38,43)(H,39,46)(H,44,45);;/q;+1;-1/t27-,28-;;/m1../s1
InChIKeyBKZHSMROAAEFBT-CXOSUTOZSA-N
XLogP2.68
TPSA154.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.67
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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-enoic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-enoic acid;hydride?
The IUPAC name of 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-enoic acid;hydride (CID 173183714) is 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-enoic acid;hydride.
What is the SMILES notation for 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-enoic acid;hydride?
The canonical SMILES for 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-enoic acid;hydride is CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(CC(N)=O)cc1.[H-].[Na+].
What is the InChIKey of 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-enoic acid;hydride?
The InChIKey is BKZHSMROAAEFBT-CXOSUTOZSA-N. The full InChI is InChI=1S/C35H35F2N3O6.Na.H/c1-20(2)40-29(16-15-27(41)18-28(42)19-31(44)45)32(22-5-9-24(36)10-6-22)33(23-7-11-25(37)12-8-23)34(40)35(46)39-26-13-3-21(4-14-26)17-30(38)43;;/h3-16,20,27-28,41-42H,17-19H2,1-2H3,(H2,38,43)(H,39,46)(H,44,45);;/q;+1;-1/t27-,28-;;/m1../s1.
What are the key properties of 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-enoic acid;hydride?
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-enoic acid;hydride has a molecular weight of 655.67 g/mol, XLogP of 2.68, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-enoic acid;hydride is sourced from PubChem (CID 173183714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).