[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate

C24H28I3N3O11 — CID 86748188

IUPAC[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate
SMILESCNC(=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(N(OC(=O)CCCOC(C)=O)C(C)=O)c1I
InChIInChI=1S/C24H28I3N3O11/c1-11(31)30(41-16(35)7-6-8-38-12(2)32)22-20(26)17(23(36)28-5)19(25)18(21(22)27)24(37)29-9-15(40-14(4)34)10-39-13(3)33/h15H,6-10H2,1-5H3,(H,28,36)(H,29,37)
InChIKeyCJHGKKYOGAVMCI-UHFFFAOYSA-N
MW915.21 g/mol
LogP2.24
Rot. Bonds12

About [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate

[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate (PubChem CID 86748188) has the molecular formula C24H28I3N3O11 and a molecular weight of 915.21 g/mol. Its IUPAC name is [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate.

Molecular Properties

Compound Name[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate
PubChem CID86748188
Molecular FormulaC24H28I3N3O11
Molecular Weight915.21 g/mol
Exact Mass914.89
IUPAC Name[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate
SMILESCNC(=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(N(OC(=O)CCCOC(C)=O)C(C)=O)c1I
InChIInChI=1S/C24H28I3N3O11/c1-11(31)30(41-16(35)7-6-8-38-12(2)32)22-20(26)17(23(36)28-5)19(25)18(21(22)27)24(37)29-9-15(40-14(4)34)10-39-13(3)33/h15H,6-10H2,1-5H3,(H,28,36)(H,29,37)
InChIKeyCJHGKKYOGAVMCI-UHFFFAOYSA-N
XLogP2.24
TPSA183.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.21
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate?
The IUPAC name of [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate (CID 86748188) is [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate.
What is the SMILES notation for [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate?
The canonical SMILES for [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate is CNC(=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(N(OC(=O)CCCOC(C)=O)C(C)=O)c1I.
What is the InChIKey of [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate?
The InChIKey is CJHGKKYOGAVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28I3N3O11/c1-11(31)30(41-16(35)7-6-8-38-12(2)32)22-20(26)17(23(36)28-5)19(25)18(21(22)27)24(37)29-9-15(40-14(4)34)10-39-13(3)33/h15H,6-10H2,1-5H3,(H,28,36)(H,29,37).
What are the key properties of [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate?
[N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate has a molecular weight of 915.21 g/mol, XLogP of 2.24, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [N-acetyl-3-(2,3-diacetyloxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino] 4-acetyloxybutanoate is sourced from PubChem (CID 86748188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).