diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate

C25H27N3O7 — CID 40624573

IUPACdiethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC
InChIInChI=1S/C25H27N3O7/c1-3-34-21(29)14-13-20(25(33)35-4-2)27-22(30)16-9-11-17(12-10-16)26-15-28-23(31)18-7-5-6-8-19(18)24(28)32/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyXTPJBWUTBKKSGH-HXUWFJFHSA-N
MW481.51 g/mol
LogP2.36
Rot. Bonds11

About diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate

diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 40624573) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID40624573
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namediethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC
InChIInChI=1S/C25H27N3O7/c1-3-34-21(29)14-13-20(25(33)35-4-2)27-22(30)16-9-11-17(12-10-16)26-15-28-23(31)18-7-5-6-8-19(18)24(28)32/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyXTPJBWUTBKKSGH-HXUWFJFHSA-N
XLogP2.36
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-anilinopentanedioate
CID 138963632
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate (CID 40624573) is diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is XTPJBWUTBKKSGH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-3-34-21(29)14-13-20(25(33)35-4-2)27-22(30)16-9-11-17(12-10-16)26-15-28-23(31)18-7-5-6-8-19(18)24(28)32/h5-12,20,26H,3-4,13-15H2,1-2H3,(H,27,30)/t20-/m1/s1.
What are the key properties of diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate?
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 481.51 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 40624573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).