(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid

C34H38N2O8S — CID 10484201

IUPAC(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc2)cc1
InChIInChI=1S/C34H38N2O8S/c1-24-32(35-45(2,41)42)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-30(14-12-26)44-31-17-15-29(16-18-31)43-23-28(38)19-27(37)20-34(39)40/h3-18,27-28,35,37-38H,19-23H2,1-2H3,(H,39,40)/t27-,28+/m1/s1
InChIKeyDPFXGLNZSHRKPJ-IZLXSDGUSA-N
MW634.75 g/mol
LogP5.33
Rot. Bonds16

About (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid (PubChem CID 10484201) has the molecular formula C34H38N2O8S and a molecular weight of 634.75 g/mol. Its IUPAC name is (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
PubChem CID10484201
Molecular FormulaC34H38N2O8S
Molecular Weight634.75 g/mol
Exact Mass634.23
IUPAC Name(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc2)cc1
InChIInChI=1S/C34H38N2O8S/c1-24-32(35-45(2,41)42)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-30(14-12-26)44-31-17-15-29(16-18-31)43-23-28(38)19-27(37)20-34(39)40/h3-18,27-28,35,37-38H,19-23H2,1-2H3,(H,39,40)/t27-,28+/m1/s1
InChIKeyDPFXGLNZSHRKPJ-IZLXSDGUSA-N
XLogP5.33
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
(4-(4-((Benzyl(2-methyl-3-((methylsulfonyl)amino)phenyl)amino)methyl)phenoxy)phenoxy)acetic acid
CID 11410199
N-[3-(Benzyl-{4-[4-((1R,3S)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10167930
N-[3-((2,4-Difluoro-benzyl)-{4-[3-((2S,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10283096
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)acetic Acid
CID 18512030
3-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512049
4-{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-butyrylamino}-butyric acid
CID 18512130
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213
(3R,5S)-6-[3-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 44393050

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid?
The IUPAC name of (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid (CID 10484201) is (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid?
The canonical SMILES for (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc2)cc1.
What is the InChIKey of (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid?
The InChIKey is DPFXGLNZSHRKPJ-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H38N2O8S/c1-24-32(35-45(2,41)42)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-30(14-12-26)44-31-17-15-29(16-18-31)43-23-28(38)19-27(37)20-34(39)40/h3-18,27-28,35,37-38H,19-23H2,1-2H3,(H,39,40)/t27-,28+/m1/s1.
What are the key properties of (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid?
(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid has a molecular weight of 634.75 g/mol, XLogP of 5.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 10484201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).