N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide

C98H156N18O27 — CID 158749921

IUPACN-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
SMILESC=C(C)C(=O)CC(O)C(O)NC(=O)C(=C)C.C=C(C)C(=O)CCCNC(=O)C(=C)C.C=CC(=O)CCCCOCCOCCCNC(=O)C=C.C=CC(=O)NCC(O)Cn1c(=O)n(CC(O)CNC(=O)C=C)c(=O)n(CC(O)CNC(=O)C=C)c1=O.C=CC(=O)NCCCN(C)CCCNC(=O)C=C.C=CC(=O)NCCCOCCCNC(=O)C=C.C=CC(=O)NCCN(CCNC(=O)C=C)CCNC(=O)C=C
InChIInChI=1S/C21H30N6O9.C15H24N4O3.C15H25NO4.C13H23N3O2.C12H20N2O3.C11H17NO4.C11H17NO2/c1-4-16(31)22-7-13(28)10-25-19(34)26(11-14(29)8-23-17(32)5-2)21(36)27(20(25)35)12-15(30)9-24-18(33)6-3;1-4-13(20)16-7-10-19(11-8-17-14(21)5-2)12-9-18-15(22)6-3;1-3-14(17)8-5-6-10-19-12-13-20-11-7-9-16-15(18)4-2;1-4-12(17)14-8-6-10-16(3)11-7-9-15-13(18)5-2;1-3-11(15)13-7-5-9-17-10-6-8-14-12(16)4-2;1-6(2)8(13)5-9(14)11(16)12-10(15)7(3)4;1-8(2)10(13)6-5-7-12-11(14)9(3)4/h4-6,13-15,28-30H,1-3,7-12H2,(H,22,31)(H,23,32)(H,24,33);4-6H,1-3,7-12H2,(H,16,20)(H,17,21)(H,18,22);3-4H,1-2,5-13H2,(H,16,18);4-5H,1-2,6-11H2,3H3,(H,14,17)(H,15,18);3-4H,1-2,5-10H2,(H,13,15)(H,14,16);9,11,14,16H,1,3,5H2,2,4H3,(H,12,15);1,3,5-7H2,2,4H3,(H,12,14)
InChIKeyINIPWPIDDMCOIC-UHFFFAOYSA-N
MW2018.42 g/mol
LogP-1.82
Rot. Bonds73

About N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide

N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide (PubChem CID 158749921) has the molecular formula C98H156N18O27 and a molecular weight of 2018.42 g/mol. Its IUPAC name is N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
PubChem CID158749921
Molecular FormulaC98H156N18O27
Molecular Weight2018.42 g/mol
Exact Mass2017.14
IUPAC NameN-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
SMILESC=C(C)C(=O)CC(O)C(O)NC(=O)C(=C)C.C=C(C)C(=O)CCCNC(=O)C(=C)C.C=CC(=O)CCCCOCCOCCCNC(=O)C=C.C=CC(=O)NCC(O)Cn1c(=O)n(CC(O)CNC(=O)C=C)c(=O)n(CC(O)CNC(=O)C=C)c1=O.C=CC(=O)NCCCN(C)CCCNC(=O)C=C.C=CC(=O)NCCCOCCCNC(=O)C=C.C=CC(=O)NCCN(CCNC(=O)C=C)CCNC(=O)C=C
InChIInChI=1S/C21H30N6O9.C15H24N4O3.C15H25NO4.C13H23N3O2.C12H20N2O3.C11H17NO4.C11H17NO2/c1-4-16(31)22-7-13(28)10-25-19(34)26(11-14(29)8-23-17(32)5-2)21(36)27(20(25)35)12-15(30)9-24-18(33)6-3;1-4-13(20)16-7-10-19(11-8-17-14(21)5-2)12-9-18-15(22)6-3;1-3-14(17)8-5-6-10-19-12-13-20-11-7-9-16-15(18)4-2;1-4-12(17)14-8-6-10-16(3)11-7-9-15-13(18)5-2;1-3-11(15)13-7-5-9-17-10-6-8-14-12(16)4-2;1-6(2)8(13)5-9(14)11(16)12-10(15)7(3)4;1-8(2)10(13)6-5-7-12-11(14)9(3)4/h4-6,13-15,28-30H,1-3,7-12H2,(H,22,31)(H,23,32)(H,24,33);4-6H,1-3,7-12H2,(H,16,20)(H,17,21)(H,18,22);3-4H,1-2,5-13H2,(H,16,18);4-5H,1-2,6-11H2,3H3,(H,14,17)(H,15,18);3-4H,1-2,5-10H2,(H,13,15)(H,14,16);9,11,14,16H,1,3,5H2,2,4H3,(H,12,15);1,3,5-7H2,2,4H3,(H,12,14)
InChIKeyINIPWPIDDMCOIC-UHFFFAOYSA-N
XLogP-1.82
TPSA630.83 Ų
H-Bond Donors18
H-Bond Acceptors32
Rotatable Bonds73
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002018.42
LogP ≤ 5-1.82
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1032

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-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide (CID 158749921) is N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide is C=C(C)C(=O)CC(O)C(O)NC(=O)C(=C)C.C=C(C)C(=O)CCCNC(=O)C(=C)C.C=CC(=O)CCCCOCCOCCCNC(=O)C=C.C=CC(=O)NCC(O)Cn1c(=O)n(CC(O)CNC(=O)C=C)c(=O)n(CC(O)CNC(=O)C=C)c1=O.C=CC(=O)NCCCN(C)CCCNC(=O)C=C.C=CC(=O)NCCCOCCCNC(=O)C=C.C=CC(=O)NCCN(CCNC(=O)C=C)CCNC(=O)C=C.
What is the InChIKey of N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide?
The InChIKey is INIPWPIDDMCOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O9.C15H24N4O3.C15H25NO4.C13H23N3O2.C12H20N2O3.C11H17NO4.C11H17NO2/c1-4-16(31)22-7-13(28)10-25-19(34)26(11-14(29)8-23-17(32)5-2)21(36)27(20(25)35)12-15(30)9-24-18(33)6-3;1-4-13(20)16-7-10-19(11-8-17-14(21)5-2)12-9-18-15(22)6-3;1-3-14(17)8-5-6-10-19-12-13-20-11-7-9-16-15(18)4-2;1-4-12(17)14-8-6-10-16(3)11-7-9-15-13(18)5-2;1-3-11(15)13-7-5-9-17-10-6-8-14-12(16)4-2;1-6(2)8(13)5-9(14)11(16)12-10(15)7(3)4;1-8(2)10(13)6-5-7-12-11(14)9(3)4/h4-6,13-15,28-30H,1-3,7-12H2,(H,22,31)(H,23,32)(H,24,33);4-6H,1-3,7-12H2,(H,16,20)(H,17,21)(H,18,22);3-4H,1-2,5-13H2,(H,16,18);4-5H,1-2,6-11H2,3H3,(H,14,17)(H,15,18);3-4H,1-2,5-10H2,(H,13,15)(H,14,16);9,11,14,16H,1,3,5H2,2,4H3,(H,12,15);1,3,5-7H2,2,4H3,(H,12,14).
What are the key properties of N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide?
N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide has a molecular weight of 2018.42 g/mol, XLogP of -1.82, 73 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis[2-hydroxy-3-(prop-2-enoylamino)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl]prop-2-enamide;N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-(1,2-dihydroxy-5-methyl-4-oxohex-5-enyl)-2-methylprop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)prop-2-enamide;N-[3-[methyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide;N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide;N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 158749921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).