dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate

C39H24I9N3O15 — CID 118041661

IUPACdimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(I)c(NC(=O)c2cc(C(=O)Nc3c(I)c(C(=O)OC)c(I)c(C(=O)OC)c3I)cc(C(=O)Nc3c(I)c(C(=O)OC)c(I)c(C(=O)OC)c3I)c2)c(I)c(C(=O)OC)c1I
InChIInChI=1S/C39H24I9N3O15/c1-61-34(55)13-19(40)14(35(56)62-2)23(44)28(22(13)43)49-31(52)10-7-11(32(53)50-29-24(45)15(36(57)63-3)20(41)16(25(29)46)37(58)64-4)9-12(8-10)33(54)51-30-26(47)17(38(59)65-5)21(42)18(27(30)48)39(60)66-6/h7-9H,1-6H3,(H,49,52)(H,50,53)(H,51,54)
InChIKeyFXLGQEDDDISMJX-UHFFFAOYSA-N
MW1916.76 g/mol
LogP9.60
Rot. Bonds12

About dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate

dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate (PubChem CID 118041661) has the molecular formula C39H24I9N3O15 and a molecular weight of 1916.76 g/mol. Its IUPAC name is dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate
PubChem CID118041661
Molecular FormulaC39H24I9N3O15
Molecular Weight1916.76 g/mol
Exact Mass1916.26
IUPAC Namedimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(I)c(NC(=O)c2cc(C(=O)Nc3c(I)c(C(=O)OC)c(I)c(C(=O)OC)c3I)cc(C(=O)Nc3c(I)c(C(=O)OC)c(I)c(C(=O)OC)c3I)c2)c(I)c(C(=O)OC)c1I
InChIInChI=1S/C39H24I9N3O15/c1-61-34(55)13-19(40)14(35(56)62-2)23(44)28(22(13)43)49-31(52)10-7-11(32(53)50-29-24(45)15(36(57)63-3)20(41)16(25(29)46)37(58)64-4)9-12(8-10)33(54)51-30-26(47)17(38(59)65-5)21(42)18(27(30)48)39(60)66-6/h7-9H,1-6H3,(H,49,52)(H,50,53)(H,51,54)
InChIKeyFXLGQEDDDISMJX-UHFFFAOYSA-N
XLogP9.60
TPSA245.10 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.76
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
CID 12923
methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate
CID 86888858
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 4-iodo-2,5-dimethylfuran-3-carboxylate
CID 79016599
methyl 2-methyl-6-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 17416979
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone
CID 158051419
1-N,3-N-bis(3,5-dimethyl-4-pyridinyl)-5-methoxybenzene-1,3-dicarboxamide
CID 11211855
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
methyl 3-[(3-chloro-5-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916201
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethylphosphonic acid
CID 57292115

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate (CID 118041661) is dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate is COC(=O)c1c(I)c(NC(=O)c2cc(C(=O)Nc3c(I)c(C(=O)OC)c(I)c(C(=O)OC)c3I)cc(C(=O)Nc3c(I)c(C(=O)OC)c(I)c(C(=O)OC)c3I)c2)c(I)c(C(=O)OC)c1I.
What is the InChIKey of dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate?
The InChIKey is FXLGQEDDDISMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24I9N3O15/c1-61-34(55)13-19(40)14(35(56)62-2)23(44)28(22(13)43)49-31(52)10-7-11(32(53)50-29-24(45)15(36(57)63-3)20(41)16(25(29)46)37(58)64-4)9-12(8-10)33(54)51-30-26(47)17(38(59)65-5)21(42)18(27(30)48)39(60)66-6/h7-9H,1-6H3,(H,49,52)(H,50,53)(H,51,54).
What are the key properties of dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate?
dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate has a molecular weight of 1916.76 g/mol, XLogP of 9.60, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 118041661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).