N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide

C49H86N4O18 — CID 159312600

IUPACN-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)CCC(O)COCCCCOCC(O)CNC(=O)C(=C)C.C=CC(=O)NCOCC(O)CCOCC(CC)(COCCC(O)COCNC(=O)C=C)COCCC(O)COCNC(=O)C=C
InChIInChI=1S/C30H53N3O12.C19H33NO6/c1-5-27(37)31-21-43-15-24(34)9-12-40-18-30(8-4,19-41-13-10-25(35)16-44-22-32-28(38)6-2)20-42-14-11-26(36)17-45-23-33-29(39)7-3;1-14(2)18(23)8-7-16(21)12-25-9-5-6-10-26-13-17(22)11-20-19(24)15(3)4/h5-7,24-26,34-36H,1-3,8-23H2,4H3,(H,31,37)(H,32,38)(H,33,39);16-17,21-22H,1,3,5-13H2,2,4H3,(H,20,24)
InChIKeyLCSWBASKXQSQMS-UHFFFAOYSA-N
MW1019.24 g/mol
LogP0.65
Rot. Bonds47

About N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide

N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide (PubChem CID 159312600) has the molecular formula C49H86N4O18 and a molecular weight of 1019.24 g/mol. Its IUPAC name is N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
PubChem CID159312600
Molecular FormulaC49H86N4O18
Molecular Weight1019.24 g/mol
Exact Mass1018.59
IUPAC NameN-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)CCC(O)COCCCCOCC(O)CNC(=O)C(=C)C.C=CC(=O)NCOCC(O)CCOCC(CC)(COCCC(O)COCNC(=O)C=C)COCCC(O)COCNC(=O)C=C
InChIInChI=1S/C30H53N3O12.C19H33NO6/c1-5-27(37)31-21-43-15-24(34)9-12-40-18-30(8-4,19-41-13-10-25(35)16-44-22-32-28(38)6-2)20-42-14-11-26(36)17-45-23-33-29(39)7-3;1-14(2)18(23)8-7-16(21)12-25-9-5-6-10-26-13-17(22)11-20-19(24)15(3)4/h5-7,24-26,34-36H,1-3,8-23H2,4H3,(H,31,37)(H,32,38)(H,33,39);16-17,21-22H,1,3,5-13H2,2,4H3,(H,20,24)
InChIKeyLCSWBASKXQSQMS-UHFFFAOYSA-N
XLogP0.65
TPSA308.46 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.24
LogP ≤ 50.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide (CID 159312600) is N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)CCC(O)COCCCCOCC(O)CNC(=O)C(=C)C.C=CC(=O)NCOCC(O)CCOCC(CC)(COCCC(O)COCNC(=O)C=C)COCCC(O)COCNC(=O)C=C.
What is the InChIKey of N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
The InChIKey is LCSWBASKXQSQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O12.C19H33NO6/c1-5-27(37)31-21-43-15-24(34)9-12-40-18-30(8-4,19-41-13-10-25(35)16-44-22-32-28(38)6-2)20-42-14-11-26(36)17-45-23-33-29(39)7-3;1-14(2)18(23)8-7-16(21)12-25-9-5-6-10-26-13-17(22)11-20-19(24)15(3)4/h5-7,24-26,34-36H,1-3,8-23H2,4H3,(H,31,37)(H,32,38)(H,33,39);16-17,21-22H,1,3,5-13H2,2,4H3,(H,20,24).
What are the key properties of N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide?
N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide has a molecular weight of 1019.24 g/mol, XLogP of 0.65, 47 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 159312600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).