[3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate

C37H49FN2O10 — CID 155348049

IUPAC[3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
InChIInChI=1S/C37H49FN2O10/c1-21(2)40(19-30(42)33(44)34(45)31(43)20-41)18-25-15-24(11-12-27(25)28-16-32(48-7)39-17-29(28)38)36(47)49-26-10-8-9-23(14-26)13-22(3)35(46)50-37(4,5)6/h8-12,14-17,21-22,30-31,33-34,41-45H,13,18-20H2,1-7H3/t22-,30-,31+,33+,34+/m0/s1
InChIKeyKCZDXTKGDIOOLJ-QJOGLRJGSA-N
MW700.80 g/mol
LogP3.28
Rot. Bonds16

About [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate

[3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate (PubChem CID 155348049) has the molecular formula C37H49FN2O10 and a molecular weight of 700.80 g/mol. Its IUPAC name is [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Name[3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate
PubChem CID155348049
Molecular FormulaC37H49FN2O10
Molecular Weight700.80 g/mol
Exact Mass700.34
IUPAC Name[3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
InChIInChI=1S/C37H49FN2O10/c1-21(2)40(19-30(42)33(44)34(45)31(43)20-41)18-25-15-24(11-12-27(25)28-16-32(48-7)39-17-29(28)38)36(47)49-26-10-8-9-23(14-26)13-22(3)35(46)50-37(4,5)6/h8-12,14-17,21-22,30-31,33-34,41-45H,13,18-20H2,1-7H3/t22-,30-,31+,33+,34+/m0/s1
InChIKeyKCZDXTKGDIOOLJ-QJOGLRJGSA-N
XLogP3.28
TPSA179.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate with MolForge

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Related Compounds

6-[3-[[Propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70682065
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-7-(6-methoxy-3-pyridyl)-2-methyl-1-oxo-3-isoquinolyl]acetic acid
CID 60141957
3-[2-[[1-(4-Fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid
CID 23017735
methyl (3R)-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoate
CID 57705622
(3S)-3-cyclopropyl-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propanoic acid
CID 57705724
(3S)-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]pentanoic acid
CID 57705982
methyl (3S)-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoate
CID 57706115
(3S)-3-cyclopropyl-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propanoic acid
CID 57706537
3-[3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylbutanoic acid
CID 57706623
(3R)-4-cyclopropyl-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 57706740
(3S)-4-cyclopropyl-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 57706770
3-[3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylbutanoic acid
CID 57706788

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate?
The IUPAC name of [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate (CID 155348049) is [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate.
What is the SMILES notation for [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate?
The canonical SMILES for [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate is COc1cc(-c2ccc(C(=O)Oc3cccc(C[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.
What is the InChIKey of [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate?
The InChIKey is KCZDXTKGDIOOLJ-QJOGLRJGSA-N. The full InChI is InChI=1S/C37H49FN2O10/c1-21(2)40(19-30(42)33(44)34(45)31(43)20-41)18-25-15-24(11-12-27(25)28-16-32(48-7)39-17-29(28)38)36(47)49-26-10-8-9-23(14-26)13-22(3)35(46)50-37(4,5)6/h8-12,14-17,21-22,30-31,33-34,41-45H,13,18-20H2,1-7H3/t22-,30-,31+,33+,34+/m0/s1.
What are the key properties of [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate?
[3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate has a molecular weight of 700.80 g/mol, XLogP of 3.28, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate is sourced from PubChem (CID 155348049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).