methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate

C31H34N4O7S — CID 67334099

IUPACmethyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)cccc2C1=O
InChIInChI=1S/C31H34N4O7S/c1-41-29(36)15-14-27(30(32)37)35-20-26-25(31(35)38)8-5-9-28(26)42-21-22-10-12-24(13-11-22)43(39,40)34-18-16-33(17-19-34)23-6-3-2-4-7-23/h2-13,27H,14-21H2,1H3,(H2,32,37)
InChIKeyLNFIQVXADUTSLG-UHFFFAOYSA-N
MW606.70 g/mol
LogP2.54
Rot. Bonds11

About methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate

methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate (PubChem CID 67334099) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
PubChem CID67334099
Molecular FormulaC31H34N4O7S
Molecular Weight606.70 g/mol
Exact Mass606.21
IUPAC Namemethyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)cccc2C1=O
InChIInChI=1S/C31H34N4O7S/c1-41-29(36)15-14-27(30(32)37)35-20-26-25(31(35)38)8-5-9-28(26)42-21-22-10-12-24(13-11-22)43(39,40)34-18-16-33(17-19-34)23-6-3-2-4-7-23/h2-13,27H,14-21H2,1H3,(H2,32,37)
InChIKeyLNFIQVXADUTSLG-UHFFFAOYSA-N
XLogP2.54
TPSA139.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334494
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 67332725
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67333740
methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67366919
5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 67336503
methyl 5-amino-4-[7-[[3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334124
methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334737
(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

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
The IUPAC name of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate (CID 67334099) is methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
The InChIKey is LNFIQVXADUTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-41-29(36)15-14-27(30(32)37)35-20-26-25(31(35)38)8-5-9-28(26)42-21-22-10-12-24(13-11-22)43(39,40)34-18-16-33(17-19-34)23-6-3-2-4-7-23/h2-13,27H,14-21H2,1H3,(H2,32,37).
What are the key properties of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate has a molecular weight of 606.70 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 67334099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).