ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C24H31N3O6S — CID 2915100

IUPACethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C24H31N3O6S/c1-6-18(21(29)27-24-25-15(5)19(34-24)23(31)32-7-2)33-22(30)17(13-14(3)4)26-20(28)16-11-9-8-10-12-16/h8-12,14,17-18H,6-7,13H2,1-5H3,(H,26,28)(H,25,27,29)
InChIKeyNDSDAZLQEHREEM-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.73
Rot. Bonds11

About ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2915100) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2915100
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nameethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C24H31N3O6S/c1-6-18(21(29)27-24-25-15(5)19(34-24)23(31)32-7-2)33-22(30)17(13-14(3)4)26-20(28)16-11-9-8-10-12-16/h8-12,14,17-18H,6-7,13H2,1-5H3,(H,26,28)(H,25,27,29)
InChIKeyNDSDAZLQEHREEM-UHFFFAOYSA-N
XLogP3.73
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2915100) is ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NDSDAZLQEHREEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-6-18(21(29)27-24-25-15(5)19(34-24)23(31)32-7-2)33-22(30)17(13-14(3)4)26-20(28)16-11-9-8-10-12-16/h8-12,14,17-18H,6-7,13H2,1-5H3,(H,26,28)(H,25,27,29).
What are the key properties of ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-benzamido-4-methylpentanoyl)oxybutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2915100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).