N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide

C88H155N9O38 — CID 157199085

IUPACN-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide
SMILESC=C.C=CC(=O)NCOCC(O)COCCOCC(CC)(COCCOCC(O)COCNC(=O)C=C)COCCOCC(O)COCNC(=O)C=C.C=CC(=O)NCOCCCC(O)COCC(COCC(O)CCCOCNC(=O)C=C)OCC(O)CCCOCNC(=O)C=C.C=CC(=O)NCOCCOCC(COO)(COCCOCNC(=O)C=C)COCCOCNC(=O)C=C
InChIInChI=1S/C33H59N3O15.C30H53N3O12.C23H39N3O11.C2H4/c1-5-30(40)34-24-49-18-27(37)15-43-9-12-46-21-33(8-4,22-47-13-10-44-16-28(38)19-50-25-35-31(41)6-2)23-48-14-11-45-17-29(39)20-51-26-36-32(42)7-3;1-4-28(37)31-21-40-13-7-10-24(34)16-43-19-27(45-18-26(36)12-9-15-42-23-33-30(39)6-3)20-44-17-25(35)11-8-14-41-22-32-29(38)5-2;1-4-20(27)24-17-34-10-7-31-13-23(16-37-30,14-32-8-11-35-18-25-21(28)5-2)15-33-9-12-36-19-26-22(29)6-3;1-2/h5-7,27-29,37-39H,1-3,8-26H2,4H3,(H,34,40)(H,35,41)(H,36,42);4-6,24-27,34-36H,1-3,7-23H2,(H,31,37)(H,32,38)(H,33,39);4-6,30H,1-3,7-19H2,(H,24,27)(H,25,28)(H,26,29);1-2H2
InChIKeyAQPACHUMHIGAHV-UHFFFAOYSA-N
MW1947.23 g/mol
LogP-1.81
Rot. Bonds95

About N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide

N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide (PubChem CID 157199085) has the molecular formula C88H155N9O38 and a molecular weight of 1947.23 g/mol. Its IUPAC name is N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide
PubChem CID157199085
Molecular FormulaC88H155N9O38
Molecular Weight1947.23 g/mol
Exact Mass1946.05
IUPAC NameN-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide
SMILESC=C.C=CC(=O)NCOCC(O)COCCOCC(CC)(COCCOCC(O)COCNC(=O)C=C)COCCOCC(O)COCNC(=O)C=C.C=CC(=O)NCOCCCC(O)COCC(COCC(O)CCCOCNC(=O)C=C)OCC(O)CCCOCNC(=O)C=C.C=CC(=O)NCOCCOCC(COO)(COCCOCNC(=O)C=C)COCCOCNC(=O)C=C
InChIInChI=1S/C33H59N3O15.C30H53N3O12.C23H39N3O11.C2H4/c1-5-30(40)34-24-49-18-27(37)15-43-9-12-46-21-33(8-4,22-47-13-10-44-16-28(38)19-50-25-35-31(41)6-2)23-48-14-11-45-17-29(39)20-51-26-36-32(42)7-3;1-4-28(37)31-21-40-13-7-10-24(34)16-43-19-27(45-18-26(36)12-9-15-42-23-33-30(39)6-3)20-44-17-25(35)11-8-14-41-22-32-29(38)5-2;1-4-20(27)24-17-34-10-7-31-13-23(16-37-30,14-32-8-11-35-18-25-21(28)5-2)15-33-9-12-36-19-26-22(29)6-3;1-2/h5-7,27-29,37-39H,1-3,8-26H2,4H3,(H,34,40)(H,35,41)(H,36,42);4-6,24-27,34-36H,1-3,7-23H2,(H,31,37)(H,32,38)(H,33,39);4-6,30H,1-3,7-19H2,(H,24,27)(H,25,28)(H,26,29);1-2H2
InChIKeyAQPACHUMHIGAHV-UHFFFAOYSA-N
XLogP-1.81
TPSA606.57 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds95
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.23
LogP ≤ 5-1.81
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide?
The IUPAC name of N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide (CID 157199085) is N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide.
What is the SMILES notation for N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide?
The canonical SMILES for N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide is C=C.C=CC(=O)NCOCC(O)COCCOCC(CC)(COCCOCC(O)COCNC(=O)C=C)COCCOCC(O)COCNC(=O)C=C.C=CC(=O)NCOCCCC(O)COCC(COCC(O)CCCOCNC(=O)C=C)OCC(O)CCCOCNC(=O)C=C.C=CC(=O)NCOCCOCC(COO)(COCCOCNC(=O)C=C)COCCOCNC(=O)C=C.
What is the InChIKey of N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide?
The InChIKey is AQPACHUMHIGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O15.C30H53N3O12.C23H39N3O11.C2H4/c1-5-30(40)34-24-49-18-27(37)15-43-9-12-46-21-33(8-4,22-47-13-10-44-16-28(38)19-50-25-35-31(41)6-2)23-48-14-11-45-17-29(39)20-51-26-36-32(42)7-3;1-4-28(37)31-21-40-13-7-10-24(34)16-43-19-27(45-18-26(36)12-9-15-42-23-33-30(39)6-3)20-44-17-25(35)11-8-14-41-22-32-29(38)5-2;1-4-20(27)24-17-34-10-7-31-13-23(16-37-30,14-32-8-11-35-18-25-21(28)5-2)15-33-9-12-36-19-26-22(29)6-3;1-2/h5-7,27-29,37-39H,1-3,8-26H2,4H3,(H,34,40)(H,35,41)(H,36,42);4-6,24-27,34-36H,1-3,7-23H2,(H,31,37)(H,32,38)(H,33,39);4-6,30H,1-3,7-19H2,(H,24,27)(H,25,28)(H,26,29);1-2H2.
What are the key properties of N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide?
N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide has a molecular weight of 1947.23 g/mol, XLogP of -1.81, 95 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2,3-bis[2-hydroxy-5-[(prop-2-enoylamino)methoxy]pentoxy]propoxy]-4-hydroxypentoxy]methyl]prop-2-enamide;N-[[3-[2-[2,2-bis[2-[2-hydroxy-3-[(prop-2-enoylamino)methoxy]propoxy]ethoxymethyl]butoxy]ethoxy]-2-hydroxypropoxy]methyl]prop-2-enamide;ethene;N-[2-[2-(hydroperoxymethyl)-3-[2-[(prop-2-enoylamino)methoxy]ethoxy]-2-[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]propoxy]ethoxymethyl]prop-2-enamide is sourced from PubChem (CID 157199085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).