[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate

C23H35N3O7 — CID 176560336

IUPAC[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate
SMILESCCC(C)NC(=O)c1c(C)c(NC(=O)C(C)OC(C)=O)c(C)c(C(=O)NC(CO)CO)c1C
InChIInChI=1S/C23H35N3O7/c1-8-11(2)24-22(31)18-12(3)19(23(32)25-17(9-27)10-28)14(5)20(13(18)4)26-21(30)15(6)33-16(7)29/h11,15,17,27-28H,8-10H2,1-7H3,(H,24,31)(H,25,32)(H,26,30)
InChIKeyAQZMKBGXQIBQEA-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.11
Rot. Bonds10

About [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate

[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate (PubChem CID 176560336) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate
PubChem CID176560336
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate
SMILESCCC(C)NC(=O)c1c(C)c(NC(=O)C(C)OC(C)=O)c(C)c(C(=O)NC(CO)CO)c1C
InChIInChI=1S/C23H35N3O7/c1-8-11(2)24-22(31)18-12(3)19(23(32)25-17(9-27)10-28)14(5)20(13(18)4)26-21(30)15(6)33-16(7)29/h11,15,17,27-28H,8-10H2,1-7H3,(H,24,31)(H,25,32)(H,26,30)
InChIKeyAQZMKBGXQIBQEA-UHFFFAOYSA-N
XLogP1.11
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate (CID 176560336) is [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate is CCC(C)NC(=O)c1c(C)c(NC(=O)C(C)OC(C)=O)c(C)c(C(=O)NC(CO)CO)c1C.
What is the InChIKey of [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate?
The InChIKey is AQZMKBGXQIBQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-8-11(2)24-22(31)18-12(3)19(23(32)25-17(9-27)10-28)14(5)20(13(18)4)26-21(30)15(6)33-16(7)29/h11,15,17,27-28H,8-10H2,1-7H3,(H,24,31)(H,25,32)(H,26,30).
What are the key properties of [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate?
[1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate has a molecular weight of 465.55 g/mol, XLogP of 1.11, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(butan-2-ylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-trimethylanilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 176560336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).