diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate

C19H22I3N3O7 — CID 54185975

IUPACdiethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)OCC
InChIInChI=1S/C19H22I3N3O7/c1-5-31-11(28)7-10(19(30)32-6-2)25-18(29)12-13(20)16(23-8(3)26)15(22)17(14(12)21)24-9(4)27/h10H,5-7H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)
InChIKeyPFDFAZSTMHEFAB-UHFFFAOYSA-N
MW785.11 g/mol
LogP3.03
Rot. Bonds9

About diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate

diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate (PubChem CID 54185975) has the molecular formula C19H22I3N3O7 and a molecular weight of 785.11 g/mol. Its IUPAC name is diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
PubChem CID54185975
Molecular FormulaC19H22I3N3O7
Molecular Weight785.11 g/mol
Exact Mass784.86
IUPAC Namediethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)OCC
InChIInChI=1S/C19H22I3N3O7/c1-5-31-11(28)7-10(19(30)32-6-2)25-18(29)12-13(20)16(23-8(3)26)15(22)17(14(12)21)24-9(4)27/h10H,5-7H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)
InChIKeyPFDFAZSTMHEFAB-UHFFFAOYSA-N
XLogP3.03
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.11
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]-3-ethoxypropanoic acid
CID 57110782
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
ethyl 2-acetamido-4-iodopent-4-enoate
CID 15182780
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
[2-(ethylamino)-2-oxoethyl] 3,5-diacetamido-2,4,6-triiodobenzoate
CID 23362642
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
diethyl (2S)-2-[[(3S)-3-amino-4-[[(2S)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]butanedioate
CID 101451173
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide
CID 21142504

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate?
The IUPAC name of diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate (CID 54185975) is diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate.
What is the SMILES notation for diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate?
The canonical SMILES for diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate is CCOC(=O)CC(NC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate?
The InChIKey is PFDFAZSTMHEFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22I3N3O7/c1-5-31-11(28)7-10(19(30)32-6-2)25-18(29)12-13(20)16(23-8(3)26)15(22)17(14(12)21)24-9(4)27/h10H,5-7H2,1-4H3,(H,23,26)(H,24,27)(H,25,29).
What are the key properties of diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate?
diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate has a molecular weight of 785.11 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate is sourced from PubChem (CID 54185975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).