2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate

C18H17Br3I3N3O7 — CID 88773496

IUPAC2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate
SMILESO=C(CBr)Nc1c(I)c(C(=O)NCCOC(=O)CBr)c(I)c(C(=O)NCCOC(=O)CBr)c1I
InChIInChI=1S/C18H17Br3I3N3O7/c19-5-8(28)27-16-14(23)11(17(31)25-1-3-33-9(29)6-20)13(22)12(15(16)24)18(32)26-2-4-34-10(30)7-21/h1-7H2,(H,25,31)(H,26,32)(H,27,28)
InChIKeyCOSOPSPYSXRXTD-UHFFFAOYSA-N
MW1007.77 g/mol
LogP3.17
Rot. Bonds12

About 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate

2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate (PubChem CID 88773496) has the molecular formula C18H17Br3I3N3O7 and a molecular weight of 1007.77 g/mol. Its IUPAC name is 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate.

Molecular Properties

Compound Name2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate
PubChem CID88773496
Molecular FormulaC18H17Br3I3N3O7
Molecular Weight1007.77 g/mol
Exact Mass1004.58
IUPAC Name2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate
SMILESO=C(CBr)Nc1c(I)c(C(=O)NCCOC(=O)CBr)c(I)c(C(=O)NCCOC(=O)CBr)c1I
InChIInChI=1S/C18H17Br3I3N3O7/c19-5-8(28)27-16-14(23)11(17(31)25-1-3-33-9(29)6-20)13(22)12(15(16)24)18(32)26-2-4-34-10(30)7-21/h1-7H2,(H,25,31)(H,26,32)(H,27,28)
InChIKeyCOSOPSPYSXRXTD-UHFFFAOYSA-N
XLogP3.17
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001007.77
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate?
The IUPAC name of 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate (CID 88773496) is 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate.
What is the SMILES notation for 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate?
The canonical SMILES for 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate is O=C(CBr)Nc1c(I)c(C(=O)NCCOC(=O)CBr)c(I)c(C(=O)NCCOC(=O)CBr)c1I.
What is the InChIKey of 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate?
The InChIKey is COSOPSPYSXRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br3I3N3O7/c19-5-8(28)27-16-14(23)11(17(31)25-1-3-33-9(29)6-20)13(22)12(15(16)24)18(32)26-2-4-34-10(30)7-21/h1-7H2,(H,25,31)(H,26,32)(H,27,28).
What are the key properties of 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate?
2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate has a molecular weight of 1007.77 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-bromoacetyl)amino]-5-[2-(2-bromoacetyl)oxyethylcarbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl 2-bromoacetate is sourced from PubChem (CID 88773496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).