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

C42H46N2O7S — CID 69203359

IUPAC2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
SMILESCc1cc(OCCN[C@@H](C)[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc(C)c1-c1ccc(C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C42H46N2O7S/c1-28-23-36(24-29(2)40(28)34-17-15-33(16-18-34)37(42(46)47)25-31-11-7-5-8-12-31)50-22-21-43-30(3)41(45)35-19-20-39(38(26-35)44-52(4,48)49)51-27-32-13-9-6-10-14-32/h5-20,23-24,26,30,37,41,43-45H,21-22,25,27H2,1-4H3,(H,46,47)/t30-,37?,41-/m0/s1
InChIKeyATFGJNMTGHOVPM-UZLRVQFKSA-N
MW722.90 g/mol
LogP7.42
Rot. Bonds17

About 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

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 (PubChem CID 69203359) has the molecular formula C42H46N2O7S and a molecular weight of 722.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
PubChem CID69203359
Molecular FormulaC42H46N2O7S
Molecular Weight722.90 g/mol
Exact Mass722.30
IUPAC Name2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
SMILESCc1cc(OCCN[C@@H](C)[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc(C)c1-c1ccc(C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C42H46N2O7S/c1-28-23-36(24-29(2)40(28)34-17-15-33(16-18-34)37(42(46)47)25-31-11-7-5-8-12-31)50-22-21-43-30(3)41(45)35-19-20-39(38(26-35)44-52(4,48)49)51-27-32-13-9-6-10-14-32/h5-20,23-24,26,30,37,41,43-45H,21-22,25,27H2,1-4H3,(H,46,47)/t30-,37?,41-/m0/s1
InChIKeyATFGJNMTGHOVPM-UZLRVQFKSA-N
XLogP7.42
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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
2-[4-[4-[2-[[(1R,2S)-1-(2,2-dioxo-9-oxa-2λ6-thia-3-azatricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl)-1-hydroxypropan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
CID 69203365
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 69202921
2-[4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]propanoic acid
CID 172685651
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 90718334
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
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
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OCCN[C@@H](C)[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc(C)c1-c1ccc(C(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is ATFGJNMTGHOVPM-UZLRVQFKSA-N. The full InChI is InChI=1S/C42H46N2O7S/c1-28-23-36(24-29(2)40(28)34-17-15-33(16-18-34)37(42(46)47)25-31-11-7-5-8-12-31)50-22-21-43-30(3)41(45)35-19-20-39(38(26-35)44-52(4,48)49)51-27-32-13-9-6-10-14-32/h5-20,23-24,26,30,37,41,43-45H,21-22,25,27H2,1-4H3,(H,46,47)/t30-,37?,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 722.90 g/mol, XLogP of 7.42, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69203359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).