2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid

C52H50N6O15 — CID 157357536

IUPAC2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid
SMILESCCc1ccc(OC=O)c(C(=O)NCNC(=O)c2cc(C)ccc2C(=O)O)c1.CCc1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(C)cc3C1=O)C2=O.CNCNC(=O)c1cc(C)c(C(=O)O)cc1OC=O
InChIInChI=1S/C20H20N2O6.C20H16N2O4.C12H14N2O5/c1-3-13-5-7-17(28-11-23)16(9-13)19(25)22-10-21-18(24)15-8-12(2)4-6-14(15)20(26)27;1-3-12-5-7-14-16(9-12)20(26)22(18(14)24)10-21-17(23)13-6-4-11(2)8-15(13)19(21)25;1-7-3-9(11(16)14-5-13-2)10(19-6-15)4-8(7)12(17)18/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27);4-9H,3,10H2,1-2H3;3-4,6,13H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBIGNZDWTVZMAFS-UHFFFAOYSA-N
MW999.00 g/mol
LogP4.45
Rot. Bonds17

About 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid

2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid (PubChem CID 157357536) has the molecular formula C52H50N6O15 and a molecular weight of 999.00 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid
PubChem CID157357536
Molecular FormulaC52H50N6O15
Molecular Weight999.00 g/mol
Exact Mass998.33
IUPAC Name2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid
SMILESCCc1ccc(OC=O)c(C(=O)NCNC(=O)c2cc(C)ccc2C(=O)O)c1.CCc1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(C)cc3C1=O)C2=O.CNCNC(=O)c1cc(C)c(C(=O)O)cc1OC=O
InChIInChI=1S/C20H20N2O6.C20H16N2O4.C12H14N2O5/c1-3-13-5-7-17(28-11-23)16(9-13)19(25)22-10-21-18(24)15-8-12(2)4-6-14(15)20(26)27;1-3-12-5-7-14-16(9-12)20(26)22(18(14)24)10-21-17(23)13-6-4-11(2)8-15(13)19(21)25;1-7-3-9(11(16)14-5-13-2)10(19-6-15)4-8(7)12(17)18/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27);4-9H,3,10H2,1-2H3;3-4,6,13H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBIGNZDWTVZMAFS-UHFFFAOYSA-N
XLogP4.45
TPSA301.29 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.00
LogP ≤ 54.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid?
The IUPAC name of 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid (CID 157357536) is 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid is CCc1ccc(OC=O)c(C(=O)NCNC(=O)c2cc(C)ccc2C(=O)O)c1.CCc1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(C)cc3C1=O)C2=O.CNCNC(=O)c1cc(C)c(C(=O)O)cc1OC=O.
What is the InChIKey of 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid?
The InChIKey is BIGNZDWTVZMAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6.C20H16N2O4.C12H14N2O5/c1-3-13-5-7-17(28-11-23)16(9-13)19(25)22-10-21-18(24)15-8-12(2)4-6-14(15)20(26)27;1-3-12-5-7-14-16(9-12)20(26)22(18(14)24)10-21-17(23)13-6-4-11(2)8-15(13)19(21)25;1-7-3-9(11(16)14-5-13-2)10(19-6-15)4-8(7)12(17)18/h4-9,11H,3,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27);4-9H,3,10H2,1-2H3;3-4,6,13H,5H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid?
2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid has a molecular weight of 999.00 g/mol, XLogP of 4.45, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-dioxoisoindol-2-yl)methyl]-5-methylisoindole-1,3-dione;2-[[(5-ethyl-2-formyloxybenzoyl)amino]methylcarbamoyl]-4-methylbenzoic acid;5-formyloxy-2-methyl-4-(methylaminomethylcarbamoyl)benzoic acid is sourced from PubChem (CID 157357536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).