[(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate

C28H29N3O7 — CID 58181771

IUPAC[(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccc2c(c1)C=C(C)C2)[C@H]1OCCN(c2cccc(N3CCOCC3=O)c2)C1=O
InChIInChI=1S/C28H29N3O7/c1-17-12-19-6-7-21(14-20(19)13-17)29-27(34)25(38-18(2)32)26-28(35)31(9-11-37-26)23-5-3-4-22(15-23)30-8-10-36-16-24(30)33/h3-7,13-15,25-26H,8-12,16H2,1-2H3,(H,29,34)/t25-,26-/m1/s1
InChIKeyMMCCAFXMTJTBDT-CLJLJLNGSA-N
MW519.55 g/mol
LogP2.31
Rot. Bonds6

About [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate

[(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate (PubChem CID 58181771) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
PubChem CID58181771
Molecular FormulaC28H29N3O7
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name[(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C(=O)Nc1ccc2c(c1)C=C(C)C2)[C@H]1OCCN(c2cccc(N3CCOCC3=O)c2)C1=O
InChIInChI=1S/C28H29N3O7/c1-17-12-19-6-7-21(14-20(19)13-17)29-27(34)25(38-18(2)32)26-28(35)31(9-11-37-26)23-5-3-4-22(15-23)30-8-10-36-16-24(30)33/h3-7,13-15,25-26H,8-12,16H2,1-2H3,(H,29,34)/t25-,26-/m1/s1
InChIKeyMMCCAFXMTJTBDT-CLJLJLNGSA-N
XLogP2.31
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?
The IUPAC name of [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate (CID 58181771) is [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?
The canonical SMILES for [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate is CC(=O)O[C@@H](C(=O)Nc1ccc2c(c1)C=C(C)C2)[C@H]1OCCN(c2cccc(N3CCOCC3=O)c2)C1=O.
What is the InChIKey of [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?
The InChIKey is MMCCAFXMTJTBDT-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-17-12-19-6-7-21(14-20(19)13-17)29-27(34)25(38-18(2)32)26-28(35)31(9-11-37-26)23-5-3-4-22(15-23)30-8-10-36-16-24(30)33/h3-7,13-15,25-26H,8-12,16H2,1-2H3,(H,29,34)/t25-,26-/m1/s1.
What are the key properties of [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate?
[(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate has a molecular weight of 519.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2-methyl-1H-inden-5-yl)amino]-2-oxo-1-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]ethyl] acetate is sourced from PubChem (CID 58181771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).