2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid

C32H40F3N5O7 — CID 67136901

IUPAC2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H39N5O5.C2HF3O2/c1-30(2,3)22-11-18(12-24(34-9-7-8-10-34)27(22)40-17-26(37)38)25(36)16-35-15-19-13-23(33(5)6)21(29(39)32-4)14-20(19)28(35)31;3-2(4,5)1(6)7/h11-14,31H,7-10,15-17H2,1-6H3,(H,32,39)(H,37,38);(H,6,7)/b31-28-;
InChIKeyISXGCVZFHIXICG-GIBMLHLSSA-N
MW663.69 g/mol
LogP4.13
Rot. Bonds9

About 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67136901) has the molecular formula C32H40F3N5O7 and a molecular weight of 663.69 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67136901
Molecular FormulaC32H40F3N5O7
Molecular Weight663.69 g/mol
Exact Mass663.29
IUPAC Name2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H39N5O5.C2HF3O2/c1-30(2,3)22-11-18(12-24(34-9-7-8-10-34)27(22)40-17-26(37)38)25(36)16-35-15-19-13-23(33(5)6)21(29(39)32-4)14-20(19)28(35)31;3-2(4,5)1(6)7/h11-14,31H,7-10,15-17H2,1-6H3,(H,32,39)(H,37,38);(H,6,7)/b31-28-;
InChIKeyISXGCVZFHIXICG-GIBMLHLSSA-N
XLogP4.13
TPSA163.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.69
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 67136901) is 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ISXGCVZFHIXICG-GIBMLHLSSA-N. The full InChI is InChI=1S/C30H39N5O5.C2HF3O2/c1-30(2,3)22-11-18(12-24(34-9-7-8-10-34)27(22)40-17-26(37)38)25(36)16-35-15-19-13-23(33(5)6)21(29(39)32-4)14-20(19)28(35)31;3-2(4,5)1(6)7/h11-14,31H,7-10,15-17H2,1-6H3,(H,32,39)(H,37,38);(H,6,7)/b31-28-;.
What are the key properties of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 663.69 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67136901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).