(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C39H43F2NO6 — CID 160913530

IUPAC(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2ccc(CC[C@@H](C)CO)cc2F)cccc1-c1cccc2c1CCC2Oc1ccc(CN[C@@](C)(CO)C(=O)O)cc1F
InChIInChI=1S/C39H43F2NO6/c1-24(21-43)10-11-26-12-15-36(33(40)18-26)47-22-28-6-4-7-29(25(28)2)30-8-5-9-32-31(30)14-17-35(32)48-37-16-13-27(19-34(37)41)20-42-39(3,23-44)38(45)46/h4-9,12-13,15-16,18-19,24,35,42-44H,10-11,14,17,20-23H2,1-3H3,(H,45,46)/t24-,35?,39+/m1/s1
InChIKeyLHEGEEHPSLCIMG-DMXWFJGJSA-N
MW659.77 g/mol
LogP7.07
Rot. Bonds15

About (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 160913530) has the molecular formula C39H43F2NO6 and a molecular weight of 659.77 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID160913530
Molecular FormulaC39H43F2NO6
Molecular Weight659.77 g/mol
Exact Mass659.31
IUPAC Name(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2ccc(CC[C@@H](C)CO)cc2F)cccc1-c1cccc2c1CCC2Oc1ccc(CN[C@@](C)(CO)C(=O)O)cc1F
InChIInChI=1S/C39H43F2NO6/c1-24(21-43)10-11-26-12-15-36(33(40)18-26)47-22-28-6-4-7-29(25(28)2)30-8-5-9-32-31(30)14-17-35(32)48-37-16-13-27(19-34(37)41)20-42-39(3,23-44)38(45)46/h4-9,12-13,15-16,18-19,24,35,42-44H,10-11,14,17,20-23H2,1-3H3,(H,45,46)/t24-,35?,39+/m1/s1
InChIKeyLHEGEEHPSLCIMG-DMXWFJGJSA-N
XLogP7.07
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159059285
2-[[3-chloro-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 129019691
2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167160054
3-hydroxy-2-methyl-2-[[4-methyl-3-[1-(2-methyl-3-phenylphenyl)propan-2-yl]phenyl]methylamino]propanoic acid
CID 155265365
(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-fluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166686192
(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933830
(2R)-2-[[6-[[3-[3-[[5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933523
(2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434867
2-[[3-chloro-4-[[4-[2-chloro-3-[[5-(1-hydroxypropan-2-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-6-cyclopropyl-2-fluorophenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175133553
methyl (2S)-2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-(4-hydroxy-3,3-dimethylbutyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 159027874
2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138616681
2-[[5-chloro-6-[[(1S)-4-[2-chloro-6-[2-(2-hydroxyethylamino)ethoxy]-3-phenylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3,5-dicyanophenyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 174995088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 160913530) is (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2ccc(CC[C@@H](C)CO)cc2F)cccc1-c1cccc2c1CCC2Oc1ccc(CN[C@@](C)(CO)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is LHEGEEHPSLCIMG-DMXWFJGJSA-N. The full InChI is InChI=1S/C39H43F2NO6/c1-24(21-43)10-11-26-12-15-36(33(40)18-26)47-22-28-6-4-7-29(25(28)2)30-8-5-9-32-31(30)14-17-35(32)48-37-16-13-27(19-34(37)41)20-42-39(3,23-44)38(45)46/h4-9,12-13,15-16,18-19,24,35,42-44H,10-11,14,17,20-23H2,1-3H3,(H,45,46)/t24-,35?,39+/m1/s1.
What are the key properties of (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 659.77 g/mol, XLogP of 7.07, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-fluoro-4-[[4-[3-[[2-fluoro-4-[(3R)-4-hydroxy-3-methylbutyl]phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 160913530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).