N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate

C55H60I9N7O16 — CID 165037953

IUPACN-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESC=C(C)C(=O)NCCCC(=O)c1c(I)c(C)c(I)c(NC(C)=O)c1I.C=C(C)C(=O)NCCCC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.C=C(C)C(=O)OCCOC(=O)OC(C)OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C20H21I3N2O9.C18H20I3N3O4.C17H19I3N2O3/c1-8(2)18(28)31-6-7-32-20(30)34-11(5)33-19(29)12-13(21)16(24-9(3)26)15(23)17(14(12)22)25-10(4)27;1-8(2)18(28)22-7-5-6-11(27)12-13(19)16(23-9(3)25)15(21)17(14(12)20)24-10(4)26;1-8(2)17(25)21-7-5-6-11(24)12-13(18)9(3)14(19)16(15(12)20)22-10(4)23/h11H,1,6-7H2,2-5H3,(H,24,26)(H,25,27);1,5-7H2,2-4H3,(H,22,28)(H,23,25)(H,24,26);1,5-7H2,2-4H3,(H,21,25)(H,22,23)
InChIKeyNRFYWSHMAJXIQL-UHFFFAOYSA-N
MW2217.25 g/mol
LogP12.69
Rot. Bonds24

About N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate

N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 165037953) has the molecular formula C55H60I9N7O16 and a molecular weight of 2217.25 g/mol. Its IUPAC name is N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound NameN-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID165037953
Molecular FormulaC55H60I9N7O16
Molecular Weight2217.25 g/mol
Exact Mass2216.55
IUPAC NameN-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESC=C(C)C(=O)NCCCC(=O)c1c(I)c(C)c(I)c(NC(C)=O)c1I.C=C(C)C(=O)NCCCC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.C=C(C)C(=O)OCCOC(=O)OC(C)OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C20H21I3N2O9.C18H20I3N3O4.C17H19I3N2O3/c1-8(2)18(28)31-6-7-32-20(30)34-11(5)33-19(29)12-13(21)16(24-9(3)26)15(23)17(14(12)22)25-10(4)27;1-8(2)18(28)22-7-5-6-11(27)12-13(19)16(23-9(3)25)15(21)17(14(12)20)24-10(4)26;1-8(2)17(25)21-7-5-6-11(24)12-13(18)9(3)14(19)16(15(12)20)22-10(4)23/h11H,1,6-7H2,2-5H3,(H,24,26)(H,25,27);1,5-7H2,2-4H3,(H,22,28)(H,23,25)(H,24,26);1,5-7H2,2-4H3,(H,21,25)(H,22,23)
InChIKeyNRFYWSHMAJXIQL-UHFFFAOYSA-N
XLogP12.69
TPSA325.97 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002217.25
LogP ≤ 512.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate (CID 165037953) is N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate is C=C(C)C(=O)NCCCC(=O)c1c(I)c(C)c(I)c(NC(C)=O)c1I.C=C(C)C(=O)NCCCC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.C=C(C)C(=O)OCCOC(=O)OC(C)OC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is NRFYWSHMAJXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21I3N2O9.C18H20I3N3O4.C17H19I3N2O3/c1-8(2)18(28)31-6-7-32-20(30)34-11(5)33-19(29)12-13(21)16(24-9(3)26)15(23)17(14(12)22)25-10(4)27;1-8(2)18(28)22-7-5-6-11(27)12-13(19)16(23-9(3)25)15(21)17(14(12)20)24-10(4)26;1-8(2)17(25)21-7-5-6-11(24)12-13(18)9(3)14(19)16(15(12)20)22-10(4)23/h11H,1,6-7H2,2-5H3,(H,24,26)(H,25,27);1,5-7H2,2-4H3,(H,22,28)(H,23,25)(H,24,26);1,5-7H2,2-4H3,(H,21,25)(H,22,23).
What are the key properties of N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 2217.25 g/mol, XLogP of 12.69, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamido-2,4,6-triiodo-5-methylphenyl)-4-oxobutyl]-2-methylprop-2-enamide;N-[4-(3,5-diacetamido-2,4,6-triiodophenyl)-4-oxobutyl]-2-methylprop-2-enamide;1-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 165037953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).