[2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate

C29H35ClI3N3O13 — CID 19048409

IUPAC[2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate
SMILESCC(=O)OCC(CN(CC(COC(C)=O)OC(C)=O)C(=O)c1c(I)c(NC(=O)C(CCCCl)OC(C)=O)c(I)c(C(N)=O)c1I)OC(C)=O
InChIInChI=1S/C29H35ClI3N3O13/c1-13(37)45-11-18(47-15(3)39)9-36(10-19(48-16(4)40)12-46-14(2)38)29(44)22-23(31)21(27(34)42)24(32)26(25(22)33)35-28(43)20(7-6-8-30)49-17(5)41/h18-20H,6-12H2,1-5H3,(H2,34,42)(H,35,43)
InChIKeySLTGUOPVQWULIB-UHFFFAOYSA-N
MW1049.77 g/mol
LogP2.92
Rot. Bonds18

About [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate

[2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate (PubChem CID 19048409) has the molecular formula C29H35ClI3N3O13 and a molecular weight of 1049.77 g/mol. Its IUPAC name is [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate
PubChem CID19048409
Molecular FormulaC29H35ClI3N3O13
Molecular Weight1049.77 g/mol
Exact Mass1048.90
IUPAC Name[2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate
SMILESCC(=O)OCC(CN(CC(COC(C)=O)OC(C)=O)C(=O)c1c(I)c(NC(=O)C(CCCCl)OC(C)=O)c(I)c(C(N)=O)c1I)OC(C)=O
InChIInChI=1S/C29H35ClI3N3O13/c1-13(37)45-11-18(47-15(3)39)9-36(10-19(48-16(4)40)12-46-14(2)38)29(44)22-23(31)21(27(34)42)24(32)26(25(22)33)35-28(43)20(7-6-8-30)49-17(5)41/h18-20H,6-12H2,1-5H3,(H2,34,42)(H,35,43)
InChIKeySLTGUOPVQWULIB-UHFFFAOYSA-N
XLogP2.92
TPSA224.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.77
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate (CID 19048409) is [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate is CC(=O)OCC(CN(CC(COC(C)=O)OC(C)=O)C(=O)c1c(I)c(NC(=O)C(CCCCl)OC(C)=O)c(I)c(C(N)=O)c1I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate?
The InChIKey is SLTGUOPVQWULIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClI3N3O13/c1-13(37)45-11-18(47-15(3)39)9-36(10-19(48-16(4)40)12-46-14(2)38)29(44)22-23(31)21(27(34)42)24(32)26(25(22)33)35-28(43)20(7-6-8-30)49-17(5)41/h18-20H,6-12H2,1-5H3,(H2,34,42)(H,35,43).
What are the key properties of [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate?
[2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate has a molecular weight of 1049.77 g/mol, XLogP of 2.92, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[3-[(2-acetyloxy-5-chloropentanoyl)amino]-5-carbamoyl-2,4,6-triiodobenzoyl]-(2,3-diacetyloxypropyl)amino]propyl] acetate is sourced from PubChem (CID 19048409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).