[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate

C27H32I3N3O11 — CID 10373691

IUPAC[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate
SMILESC=CCCC(=O)Nc1c(I)c(C(=O)NC(COC(C)=O)COC(C)=O)c(I)c(C(=O)NC(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C27H32I3N3O11/c1-6-7-8-19(38)33-25-23(29)20(26(39)31-17(9-41-13(2)34)10-42-14(3)35)22(28)21(24(25)30)27(40)32-18(11-43-15(4)36)12-44-16(5)37/h6,17-18H,1,7-12H2,2-5H3,(H,31,39)(H,32,40)(H,33,38)
InChIKeyZNKCDAYCZACSOQ-UHFFFAOYSA-N
MW955.27 g/mol
LogP2.85
Rot. Bonds16

About [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate

[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate (PubChem CID 10373691) has the molecular formula C27H32I3N3O11 and a molecular weight of 955.27 g/mol. Its IUPAC name is [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate
PubChem CID10373691
Molecular FormulaC27H32I3N3O11
Molecular Weight955.27 g/mol
Exact Mass954.92
IUPAC Name[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate
SMILESC=CCCC(=O)Nc1c(I)c(C(=O)NC(COC(C)=O)COC(C)=O)c(I)c(C(=O)NC(COC(C)=O)COC(C)=O)c1I
InChIInChI=1S/C27H32I3N3O11/c1-6-7-8-19(38)33-25-23(29)20(26(39)31-17(9-41-13(2)34)10-42-14(3)35)22(28)21(24(25)30)27(40)32-18(11-43-15(4)36)12-44-16(5)37/h6,17-18H,1,7-12H2,2-5H3,(H,31,39)(H,32,40)(H,33,38)
InChIKeyZNKCDAYCZACSOQ-UHFFFAOYSA-N
XLogP2.85
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.27
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate (CID 10373691) is [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate is C=CCCC(=O)Nc1c(I)c(C(=O)NC(COC(C)=O)COC(C)=O)c(I)c(C(=O)NC(COC(C)=O)COC(C)=O)c1I.
What is the InChIKey of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate?
The InChIKey is ZNKCDAYCZACSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32I3N3O11/c1-6-7-8-19(38)33-25-23(29)20(26(39)31-17(9-41-13(2)34)10-42-14(3)35)22(28)21(24(25)30)27(40)32-18(11-43-15(4)36)12-44-16(5)37/h6,17-18H,1,7-12H2,2-5H3,(H,31,39)(H,32,40)(H,33,38).
What are the key properties of [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate?
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate has a molecular weight of 955.27 g/mol, XLogP of 2.85, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-2,4,6-triiodo-5-(pent-4-enoylamino)benzoyl]amino]propyl] acetate is sourced from PubChem (CID 10373691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).