(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid

C34H39ClF2N2O4 — CID 146438060

IUPAC(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C34H39ClF2N2O4/c1-22-16-32(30(35)17-27(22)18-38-31(19-40)33(41)42)43-20-26-10-7-12-29(24(26)3)28-11-6-9-25(23(28)2)8-4-5-14-39-15-13-34(36,37)21-39/h4,6-12,16-17,31,38,40H,5,13-15,18-21H2,1-3H3,(H,41,42)/b8-4+/t31-/m1/s1
InChIKeySNSJYOBCEONYSV-HBKGVHFNSA-N
MW613.15 g/mol
LogP6.79
Rot. Bonds13

About (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 146438060) has the molecular formula C34H39ClF2N2O4 and a molecular weight of 613.15 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID146438060
Molecular FormulaC34H39ClF2N2O4
Molecular Weight613.15 g/mol
Exact Mass612.26
IUPAC Name(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CN[C@H](CO)C(=O)O
InChIInChI=1S/C34H39ClF2N2O4/c1-22-16-32(30(35)17-27(22)18-38-31(19-40)33(41)42)43-20-26-10-7-12-29(24(26)3)28-11-6-9-25(23(28)2)8-4-5-14-39-15-13-34(36,37)21-39/h4,6-12,16-17,31,38,40H,5,13-15,18-21H2,1-3H3,(H,41,42)/b8-4+/t31-/m1/s1
InChIKeySNSJYOBCEONYSV-HBKGVHFNSA-N
XLogP6.79
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.15
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol
CID 146437835
benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate
CID 146437902
5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 146437937
4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
CID 146438079
1-[3-[3-[3-[[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020176
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 139501777
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471352
1-[3-[3-[3-[[5-[(5-carbamoyl-3-pyridinyl)methoxy]-4-[[[(1R)-1-carboxy-2-hydroxyethyl]amino]methyl]-2-chlorophenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129020118
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
CID 134299003
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(3-hydroxypropoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471356
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471279
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 174188564

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid (CID 146438060) is (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid is Cc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CN[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is SNSJYOBCEONYSV-HBKGVHFNSA-N. The full InChI is InChI=1S/C34H39ClF2N2O4/c1-22-16-32(30(35)17-27(22)18-38-31(19-40)33(41)42)43-20-26-10-7-12-29(24(26)3)28-11-6-9-25(23(28)2)8-4-5-14-39-15-13-34(36,37)21-39/h4,6-12,16-17,31,38,40H,5,13-15,18-21H2,1-3H3,(H,41,42)/b8-4+/t31-/m1/s1.
What are the key properties of (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 613.15 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 146438060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).