(2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate

C48H41N3O10 — CID 138654185

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate
SMILESO=C(CN(NC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1)C(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1)ON1C(=O)CCC1=O
InChIInChI=1S/C48H41N3O10/c52-42-27-28-43(53)51(42)61-44(54)29-50(48(56)39-24-14-26-41(58-31-35-17-7-2-8-18-35)46(39)60-33-37-21-11-4-12-22-37)49-47(55)38-23-13-25-40(57-30-34-15-5-1-6-16-34)45(38)59-32-36-19-9-3-10-20-36/h1-26H,27-33H2,(H,49,55)
InChIKeyKNIOAMPRTWNQRV-UHFFFAOYSA-N
MW819.87 g/mol
LogP7.40
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate (PubChem CID 138654185) has the molecular formula C48H41N3O10 and a molecular weight of 819.87 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate
PubChem CID138654185
Molecular FormulaC48H41N3O10
Molecular Weight819.87 g/mol
Exact Mass819.28
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate
SMILESO=C(CN(NC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1)C(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1)ON1C(=O)CCC1=O
InChIInChI=1S/C48H41N3O10/c52-42-27-28-43(53)51(42)61-44(54)29-50(48(56)39-24-14-26-41(58-31-35-17-7-2-8-18-35)46(39)60-33-37-21-11-4-12-22-37)49-47(55)38-23-13-25-40(57-30-34-15-5-1-6-16-34)45(38)59-32-36-19-9-3-10-20-36/h1-26H,27-33H2,(H,49,55)
InChIKeyKNIOAMPRTWNQRV-UHFFFAOYSA-N
XLogP7.40
TPSA150.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.87
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate (CID 138654185) is (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate is O=C(CN(NC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1)C(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate?
The InChIKey is KNIOAMPRTWNQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3O10/c52-42-27-28-43(53)51(42)61-44(54)29-50(48(56)39-24-14-26-41(58-31-35-17-7-2-8-18-35)46(39)60-33-37-21-11-4-12-22-37)49-47(55)38-23-13-25-40(57-30-34-15-5-1-6-16-34)45(38)59-32-36-19-9-3-10-20-36/h1-26H,27-33H2,(H,49,55).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate has a molecular weight of 819.87 g/mol, XLogP of 7.40, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2,3-bis(phenylmethoxy)benzoyl]-[[2,3-bis(phenylmethoxy)benzoyl]amino]amino]acetate is sourced from PubChem (CID 138654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).