(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid

C36H38FN5O11 — CID 137379050

IUPAC(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
SMILESN#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H](CCC(=O)O)C(N)=O)C5=O)cc3)CC2)c(F)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C32H32FN5O5.C4H6O6/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-43-29-3-1-2-24-25(29)19-38(32(24)42)28(31(35)41)10-11-30(39)40;5-1(3(7)8)2(6)4(9)10/h1-9,16,28H,10-15,18-20H2,(H2,35,41)(H,39,40);1-2,5-6H,(H,7,8)(H,9,10)/t28-;/m0./s1
InChIKeyPCQCQCQKBRTTKA-JCOPYZAKSA-N
MW735.72 g/mol
LogP1.15
Rot. Bonds14

About (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid

(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid (PubChem CID 137379050) has the molecular formula C36H38FN5O11 and a molecular weight of 735.72 g/mol. Its IUPAC name is (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
PubChem CID137379050
Molecular FormulaC36H38FN5O11
Molecular Weight735.72 g/mol
Exact Mass735.26
IUPAC Name(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
SMILESN#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H](CCC(=O)O)C(N)=O)C5=O)cc3)CC2)c(F)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C32H32FN5O5.C4H6O6/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-43-29-3-1-2-24-25(29)19-38(32(24)42)28(31(35)41)10-11-30(39)40;5-1(3(7)8)2(6)4(9)10/h1-9,16,28H,10-15,18-20H2,(H2,35,41)(H,39,40);1-2,5-6H,(H,7,8)(H,9,10)/t28-;/m0./s1
InChIKeyPCQCQCQKBRTTKA-JCOPYZAKSA-N
XLogP1.15
TPSA255.26 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.72
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid?
The IUPAC name of (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid (CID 137379050) is (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid?
The canonical SMILES for (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid is N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H](CCC(=O)O)C(N)=O)C5=O)cc3)CC2)c(F)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid?
The InChIKey is PCQCQCQKBRTTKA-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H32FN5O5.C4H6O6/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-43-29-3-1-2-24-25(29)19-38(32(24)42)28(31(35)41)10-11-30(39)40;5-1(3(7)8)2(6)4(9)10/h1-9,16,28H,10-15,18-20H2,(H2,35,41)(H,39,40);1-2,5-6H,(H,7,8)(H,9,10)/t28-;/m0./s1.
What are the key properties of (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid?
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid has a molecular weight of 735.72 g/mol, XLogP of 1.15, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 137379050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).