4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid

C37H44N2O7S — CID 69200964

IUPAC4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)c(C(C)C)c2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C37H44N2O7S/c1-23(2)32-20-28(12-14-31(32)37(41)42)30-18-24(3)36(25(4)19-30)45-17-16-38-26(5)35(40)29-13-15-34(33(21-29)39-47(6,43)44)46-22-27-10-8-7-9-11-27/h7-15,18-21,23,26,35,38-40H,16-17,22H2,1-6H3,(H,41,42)/t26-,35-/m0/s1
InChIKeyBIPGXACDFBTSMZ-CYFIQEHSSA-N
MW660.83 g/mol
LogP6.83
Rot. Bonds15

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid

4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid (PubChem CID 69200964) has the molecular formula C37H44N2O7S and a molecular weight of 660.83 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid
PubChem CID69200964
Molecular FormulaC37H44N2O7S
Molecular Weight660.83 g/mol
Exact Mass660.29
IUPAC Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)c(C(C)C)c2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C37H44N2O7S/c1-23(2)32-20-28(12-14-31(32)37(41)42)30-18-24(3)36(25(4)19-30)45-17-16-38-26(5)35(40)29-13-15-34(33(21-29)39-47(6,43)44)46-22-27-10-8-7-9-11-27/h7-15,18-21,23,26,35,38-40H,16-17,22H2,1-6H3,(H,41,42)/t26-,35-/m0/s1
InChIKeyBIPGXACDFBTSMZ-CYFIQEHSSA-N
XLogP6.83
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid with MolForge

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Related Compounds

ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
CID 69203359
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
CID 69201083
2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid
CID 69200870
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
CID 69202804
benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 69202921
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid (CID 69200964) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid is Cc1cc(-c2ccc(C(=O)O)c(C(C)C)c2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid?
The InChIKey is BIPGXACDFBTSMZ-CYFIQEHSSA-N. The full InChI is InChI=1S/C37H44N2O7S/c1-23(2)32-20-28(12-14-31(32)37(41)42)30-18-24(3)36(25(4)19-30)45-17-16-38-26(5)35(40)29-13-15-34(33(21-29)39-47(6,43)44)46-22-27-10-8-7-9-11-27/h7-15,18-21,23,26,35,38-40H,16-17,22H2,1-6H3,(H,41,42)/t26-,35-/m0/s1.
What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid?
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid has a molecular weight of 660.83 g/mol, XLogP of 6.83, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 69200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).