3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide

C50H55B2N3O12 — CID 163944713

IUPAC3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cc(B4OC(C)(C)C(C)(C)O4)ccc2C32OC(=O)c3ccc(NC(=O)CCOCCNC(=O)CCN4C(=O)CC(c5ccccc5)C4=O)cc32)OC1(C)C
InChIInChI=1S/C50H55B2N3O12/c1-46(2)47(3,4)65-51(64-46)31-14-18-36-39(26-31)62-40-27-32(52-66-48(5,6)49(7,8)67-52)15-19-37(40)50(36)38-28-33(16-17-34(38)45(60)63-50)54-42(57)21-24-61-25-22-53-41(56)20-23-55-43(58)29-35(44(55)59)30-12-10-9-11-13-30/h9-19,26-28,35H,20-25,29H2,1-8H3,(H,53,56)(H,54,57)
InChIKeyRUBXWTWWRYWHLH-UHFFFAOYSA-N
MW911.62 g/mol
LogP5.25
Rot. Bonds13

About 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide

3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide (PubChem CID 163944713) has the molecular formula C50H55B2N3O12 and a molecular weight of 911.62 g/mol. Its IUPAC name is 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide
PubChem CID163944713
Molecular FormulaC50H55B2N3O12
Molecular Weight911.62 g/mol
Exact Mass911.40
IUPAC Name3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cc(B4OC(C)(C)C(C)(C)O4)ccc2C32OC(=O)c3ccc(NC(=O)CCOCCNC(=O)CCN4C(=O)CC(c5ccccc5)C4=O)cc32)OC1(C)C
InChIInChI=1S/C50H55B2N3O12/c1-46(2)47(3,4)65-51(64-46)31-14-18-36-39(26-31)62-40-27-32(52-66-48(5,6)49(7,8)67-52)15-19-37(40)50(36)38-28-33(16-17-34(38)45(60)63-50)54-42(57)21-24-61-25-22-53-41(56)20-23-55-43(58)29-35(44(55)59)30-12-10-9-11-13-30/h9-19,26-28,35H,20-25,29H2,1-8H3,(H,53,56)(H,54,57)
InChIKeyRUBXWTWWRYWHLH-UHFFFAOYSA-N
XLogP5.25
TPSA177.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide (CID 163944713) is 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide is CC1(C)OB(c2ccc3c(c2)Oc2cc(B4OC(C)(C)C(C)(C)O4)ccc2C32OC(=O)c3ccc(NC(=O)CCOCCNC(=O)CCN4C(=O)CC(c5ccccc5)C4=O)cc32)OC1(C)C.
What is the InChIKey of 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide?
The InChIKey is RUBXWTWWRYWHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55B2N3O12/c1-46(2)47(3,4)65-51(64-46)31-14-18-36-39(26-31)62-40-27-32(52-66-48(5,6)49(7,8)67-52)15-19-37(40)50(36)38-28-33(16-17-34(38)45(60)63-50)54-42(57)21-24-61-25-22-53-41(56)20-23-55-43(58)29-35(44(55)59)30-12-10-9-11-13-30/h9-19,26-28,35H,20-25,29H2,1-8H3,(H,53,56)(H,54,57).
What are the key properties of 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide?
3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide has a molecular weight of 911.62 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide is sourced from PubChem (CID 163944713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).