3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one

About 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one

3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one (PubChem CID 171536043) has the molecular formula C47H63FN6O12 and a molecular weight of 923.05 g/mol. Its IUPAC name is 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one.

Molecular Properties

Compound Name	3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one
PubChem CID	171536043
Molecular Formula	C47H63FN6O12
Molecular Weight	923.05 g/mol
Exact Mass	922.45
IUPAC Name	3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one
SMILES	CC.CC(NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCOCC(C)(O)C(N)=O.CCc1c(/C(C)=C/C2=C(C(=O)C(C)CC)COC(=O)C2O)nc2cc(F)c(C)c3c2c1CCC3
InChI	InChI=1S/C28H32FNO4.C17H25N5O8.C2H6/c1-6-14(3)26(31)21-13-34-28(33)27(32)20(21)11-15(4)25-17(7-2)19-10-8-9-18-16(5)22(29)12-23(30-25)24(18)19;1-10(15(27)20-9-30-8-17(2,29)16(18)28)21-12(24)7-19-11(23)5-6-22-13(25)3-4-14(22)26;1-2/h11-12,14,27,32H,6-10,13H2,1-5H3;3-4,10,29H,5-9H2,1-2H3,(H2,18,28)(H,19,23)(H,20,27)(H,21,24);1-2H3/b15-11+;;
InChIKey	CBUPVRADOXAEIC-BXGYHSFXSA-N
XLogP	2.24
TPSA	273.72 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	18
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.05
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one?

The IUPAC name of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one (CID 171536043) is 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one.

What is the SMILES notation for 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one?

The canonical SMILES for 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one is CC.CC(NC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCOCC(C)(O)C(N)=O.CCc1c(/C(C)=C/C2=C(C(=O)C(C)CC)COC(=O)C2O)nc2cc(F)c(C)c3c2c1CCC3.

What is the InChIKey of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one?

The InChIKey is CBUPVRADOXAEIC-BXGYHSFXSA-N. The full InChI is InChI=1S/C28H32FNO4.C17H25N5O8.C2H6/c1-6-14(3)26(31)21-13-34-28(33)27(32)20(21)11-15(4)25-17(7-2)19-10-8-9-18-16(5)22(29)12-23(30-25)24(18)19;1-10(15(27)20-9-30-8-17(2,29)16(18)28)21-12(24)7-19-11(23)5-6-22-13(25)3-4-14(22)26;1-2/h11-12,14,27,32H,6-10,13H2,1-5H3;3-4,10,29H,5-9H2,1-2H3,(H2,18,28)(H,19,23)(H,20,27)(H,21,24);1-2H3/b15-11+;;.

What are the key properties of 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one?

Where does this data come from?

All data for 3-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanoylamino]methoxy]-2-hydroxy-2-methylpropanamide;ethane;4-[(E)-2-(3-ethyl-8-fluoro-7-methyl-5,6-dihydro-4H-benzo[de]quinolin-2-yl)prop-1-enyl]-5-hydroxy-3-(2-methylbutanoyl)-2,5-dihydropyran-6-one is sourced from PubChem (CID 171536043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).