(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid

C76H81Cl2N9O10 — CID 138553061

IUPAC(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CC[C@@](CC)(Cc4cccc(Cn5nc(COC(C)(CC)C(=O)O)cc5-c5cccc(OC)c5)c4Cl)C(=O)O)nn3Cc3cccc(CC(C)(OCc4cc(-c5cccc(OC6CC6)c5)n(-c5ccccc5N5CCCC5)n4)C(=O)O)c3Cl)cc21
InChIInChI=1S/C76H81Cl2N9O10/c1-7-74(4,71(88)89)95-47-58-40-67(49-18-16-24-61(36-49)94-6)86(81-58)46-56-23-15-21-53(70(56)78)43-76(8-2,73(92)93)33-32-57-39-66(51-28-29-54-44-79-84(9-3)65(54)38-51)85(80-57)45-55-22-14-20-52(69(55)77)42-75(5,72(90)91)96-48-59-41-68(50-19-17-25-62(37-50)97-60-30-31-60)87(82-59)64-27-11-10-26-63(64)83-34-12-13-35-83/h10-11,14-29,36-41,44,60H,7-9,12-13,30-35,42-43,45-48H2,1-6H3,(H,88,89)(H,90,91)(H,92,93)/t74?,75?,76-/m0/s1
InChIKeyPNAHGLYKWFGIQM-OBLIGUPYSA-N
MW1351.44 g/mol
LogP15.22
Rot. Bonds31

About (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid

(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid (PubChem CID 138553061) has the molecular formula C76H81Cl2N9O10 and a molecular weight of 1351.44 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid
PubChem CID138553061
Molecular FormulaC76H81Cl2N9O10
Molecular Weight1351.44 g/mol
Exact Mass1349.55
IUPAC Name(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CC[C@@](CC)(Cc4cccc(Cn5nc(COC(C)(CC)C(=O)O)cc5-c5cccc(OC)c5)c4Cl)C(=O)O)nn3Cc3cccc(CC(C)(OCc4cc(-c5cccc(OC6CC6)c5)n(-c5ccccc5N5CCCC5)n4)C(=O)O)c3Cl)cc21
InChIInChI=1S/C76H81Cl2N9O10/c1-7-74(4,71(88)89)95-47-58-40-67(49-18-16-24-61(36-49)94-6)86(81-58)46-56-23-15-21-53(70(56)78)43-76(8-2,73(92)93)33-32-57-39-66(51-28-29-54-44-79-84(9-3)65(54)38-51)85(80-57)45-55-22-14-20-52(69(55)77)42-75(5,72(90)91)96-48-59-41-68(50-19-17-25-62(37-50)97-60-30-31-60)87(82-59)64-27-11-10-26-63(64)83-34-12-13-35-83/h10-11,14-29,36-41,44,60H,7-9,12-13,30-35,42-43,45-48H2,1-6H3,(H,88,89)(H,90,91)(H,92,93)/t74?,75?,76-/m0/s1
InChIKeyPNAHGLYKWFGIQM-OBLIGUPYSA-N
XLogP15.22
TPSA223.34 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.44
LogP ≤ 515.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134603038
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587075
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-(3,5-dimethoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[5-(3-cyclopropyloxyphenyl)-1-[[2-(dimethylamino)phenyl]methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138553075
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
3-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-4-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-[(2-ethoxyphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-ethoxy-5-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-ethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[1-[(2-ethoxyphenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 158739914
2-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587093
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587161
2-[[1-(2-chlorophenyl)-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587041
(3S)-3-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-3-methylpentan-2-one;(3R)-3-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-3-methylpentan-2-one;3-[[5-(3-methoxyphenyl)-1-(2-propan-2-yloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-methyl-3-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]butan-2-one
CID 159219400
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 155476152
(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 174240000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid (CID 138553061) is (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid is CCn1ncc2ccc(-c3cc(CC[C@@](CC)(Cc4cccc(Cn5nc(COC(C)(CC)C(=O)O)cc5-c5cccc(OC)c5)c4Cl)C(=O)O)nn3Cc3cccc(CC(C)(OCc4cc(-c5cccc(OC6CC6)c5)n(-c5ccccc5N5CCCC5)n4)C(=O)O)c3Cl)cc21.
What is the InChIKey of (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid?
The InChIKey is PNAHGLYKWFGIQM-OBLIGUPYSA-N. The full InChI is InChI=1S/C76H81Cl2N9O10/c1-7-74(4,71(88)89)95-47-58-40-67(49-18-16-24-61(36-49)94-6)86(81-58)46-56-23-15-21-53(70(56)78)43-76(8-2,73(92)93)33-32-57-39-66(51-28-29-54-44-79-84(9-3)65(54)38-51)85(80-57)45-55-22-14-20-52(69(55)77)42-75(5,72(90)91)96-48-59-41-68(50-19-17-25-62(37-50)97-60-30-31-60)87(82-59)64-27-11-10-26-63(64)83-34-12-13-35-83/h10-11,14-29,36-41,44,60H,7-9,12-13,30-35,42-43,45-48H2,1-6H3,(H,88,89)(H,90,91)(H,92,93)/t74?,75?,76-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid?
(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid has a molecular weight of 1351.44 g/mol, XLogP of 15.22, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid is sourced from PubChem (CID 138553061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).