sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide

C36H39F2N2NaO6S — CID 159427150

IUPACsodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide
SMILESCc1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@H](O)C[C@H](C)CC(=O)[O-])n2C(C)C)cc1.O=S=O.[Na+]
InChIInChI=1S/C36H40F2N2O4.Na.O2S/c1-22(2)40-31(18-17-30(41)19-24(4)20-32(42)43)33(26-9-13-28(37)14-10-26)34(27-11-15-29(38)16-12-27)35(40)36(44)39-21-25-7-5-23(3)6-8-25;;1-3-2/h5-16,22,24,30,41H,17-21H2,1-4H3,(H,39,44)(H,42,43);;/q;+1;/p-1/t24-,30-;;/m0../s1
InChIKeyLQMXIHPTQFPSHR-KMEWTCEPSA-M
MW688.77 g/mol
LogP2.71
Rot. Bonds13

About sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide

sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide (PubChem CID 159427150) has the molecular formula C36H39F2N2NaO6S and a molecular weight of 688.77 g/mol. Its IUPAC name is sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide.

Molecular Properties

Compound Namesodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide
PubChem CID159427150
Molecular FormulaC36H39F2N2NaO6S
Molecular Weight688.77 g/mol
Exact Mass688.24
IUPAC Namesodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide
SMILESCc1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@H](O)C[C@H](C)CC(=O)[O-])n2C(C)C)cc1.O=S=O.[Na+]
InChIInChI=1S/C36H40F2N2O4.Na.O2S/c1-22(2)40-31(18-17-30(41)19-24(4)20-32(42)43)33(26-9-13-28(37)14-10-26)34(27-11-15-29(38)16-12-27)35(40)36(44)39-21-25-7-5-23(3)6-8-25;;1-3-2/h5-16,22,24,30,41H,17-21H2,1-4H3,(H,39,44)(H,42,43);;/q;+1;/p-1/t24-,30-;;/m0../s1
InChIKeyLQMXIHPTQFPSHR-KMEWTCEPSA-M
XLogP2.71
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.77
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide 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;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide?
The IUPAC name of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide (CID 159427150) is sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide.
What is the SMILES notation for sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide?
The canonical SMILES for sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide is Cc1ccc(CNC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@H](O)C[C@H](C)CC(=O)[O-])n2C(C)C)cc1.O=S=O.[Na+].
What is the InChIKey of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide?
The InChIKey is LQMXIHPTQFPSHR-KMEWTCEPSA-M. The full InChI is InChI=1S/C36H40F2N2O4.Na.O2S/c1-22(2)40-31(18-17-30(41)19-24(4)20-32(42)43)33(26-9-13-28(37)14-10-26)34(27-11-15-29(38)16-12-27)35(40)36(44)39-21-25-7-5-23(3)6-8-25;;1-3-2/h5-16,22,24,30,41H,17-21H2,1-4H3,(H,39,44)(H,42,43);;/q;+1;/p-1/t24-,30-;;/m0../s1.
What are the key properties of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide?
sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide has a molecular weight of 688.77 g/mol, XLogP of 2.71, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide is sourced from PubChem (CID 159427150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).