[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate

C24H23Cl5I3N3O11 — CID 11018615

IUPAC[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate
SMILESO=C(CCl)Nc1c(I)c(C(=O)NCC(COC(=O)CCl)OC(=O)CCl)c(I)c(C(=O)NCC(COC(=O)CCl)OC(=O)CCl)c1I
InChIInChI=1S/C24H23Cl5I3N3O11/c25-1-12(36)35-22-20(31)17(23(41)33-6-10(45-15(39)4-28)8-43-13(37)2-26)19(30)18(21(22)32)24(42)34-7-11(46-16(40)5-29)9-44-14(38)3-27/h10-11H,1-9H2,(H,33,41)(H,34,42)(H,35,36)
InChIKeyMASUKUZPXDRXQX-UHFFFAOYSA-N
MW1087.43 g/mol
LogP3.00
Rot. Bonds18

About [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate

[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate (PubChem CID 11018615) has the molecular formula C24H23Cl5I3N3O11 and a molecular weight of 1087.43 g/mol. Its IUPAC name is [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate.

Molecular Properties

Compound Name[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate
PubChem CID11018615
Molecular FormulaC24H23Cl5I3N3O11
Molecular Weight1087.43 g/mol
Exact Mass1084.69
IUPAC Name[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate
SMILESO=C(CCl)Nc1c(I)c(C(=O)NCC(COC(=O)CCl)OC(=O)CCl)c(I)c(C(=O)NCC(COC(=O)CCl)OC(=O)CCl)c1I
InChIInChI=1S/C24H23Cl5I3N3O11/c25-1-12(36)35-22-20(31)17(23(41)33-6-10(45-15(39)4-28)8-43-13(37)2-26)19(30)18(21(22)32)24(42)34-7-11(46-16(40)5-29)9-44-14(38)3-27/h10-11H,1-9H2,(H,33,41)(H,34,42)(H,35,36)
InChIKeyMASUKUZPXDRXQX-UHFFFAOYSA-N
XLogP3.00
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate?
The IUPAC name of [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate (CID 11018615) is [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate.
What is the SMILES notation for [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate?
The canonical SMILES for [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate is O=C(CCl)Nc1c(I)c(C(=O)NCC(COC(=O)CCl)OC(=O)CCl)c(I)c(C(=O)NCC(COC(=O)CCl)OC(=O)CCl)c1I.
What is the InChIKey of [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate?
The InChIKey is MASUKUZPXDRXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl5I3N3O11/c25-1-12(36)35-22-20(31)17(23(41)33-6-10(45-15(39)4-28)8-43-13(37)2-26)19(30)18(21(22)32)24(42)34-7-11(46-16(40)5-29)9-44-14(38)3-27/h10-11H,1-9H2,(H,33,41)(H,34,42)(H,35,36).
What are the key properties of [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate?
[3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate has a molecular weight of 1087.43 g/mol, XLogP of 3.00, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[2,3-bis[(2-chloroacetyl)oxy]propylcarbamoyl]-5-[(2-chloroacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-(2-chloroacetyl)oxypropyl] 2-chloroacetate is sourced from PubChem (CID 11018615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).