7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C23H40INO7 — CID 87771225

IUPAC7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)I
InChIInChI=1S/C23H40INO7/c1-16(26)25-23(13-10-17(27)30-20(2,3)4,14-11-18(28)31-21(5,6)7)15-12-19(29)32-22(8,9)24/h10-15H2,1-9H3,(H,25,26)
InChIKeyZPGYOQZARZNXKA-UHFFFAOYSA-N
MW569.48 g/mol
LogP4.60
Rot. Bonds11

About 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 87771225) has the molecular formula C23H40INO7 and a molecular weight of 569.48 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
PubChem CID87771225
Molecular FormulaC23H40INO7
Molecular Weight569.48 g/mol
Exact Mass569.18
IUPAC Name7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
SMILESCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)I
InChIInChI=1S/C23H40INO7/c1-16(26)25-23(13-10-17(27)30-20(2,3)4,14-11-18(28)31-21(5,6)7)15-12-19(29)32-22(8,9)24/h10-15H2,1-9H3,(H,25,26)
InChIKeyZPGYOQZARZNXKA-UHFFFAOYSA-N
XLogP4.60
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 87771225) is 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)I.
What is the InChIKey of 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
The InChIKey is ZPGYOQZARZNXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40INO7/c1-16(26)25-23(13-10-17(27)30-20(2,3)4,14-11-18(28)31-21(5,6)7)15-12-19(29)32-22(8,9)24/h10-15H2,1-9H3,(H,25,26).
What are the key properties of 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?
7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 569.48 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-(2-iodopropan-2-yl) 4-acetamido-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 87771225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).