[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

About [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 23641309) has the molecular formula C40H41F3N4O5 and a molecular weight of 714.79 g/mol. Its IUPAC name is [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name	[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
PubChem CID	23641309
Molecular Formula	C40H41F3N4O5
Molecular Weight	714.79 g/mol
Exact Mass	714.30
IUPAC Name	[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
SMILES	CCNC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(N2CCCC2)c1)(C(=O)NCC)c1ccccc1
InChI	InChI=1S/C40H41F3N4O5/c1-3-44-37(50)39(38(51)45-4-2,29-12-6-5-7-13-29)26-52-35(48)25-27-16-21-33(34(24-27)47-22-10-11-23-47)46-36(49)32-15-9-8-14-31(32)28-17-19-30(20-18-28)40(41,42)43/h5-9,12-21,24H,3-4,10-11,22-23,25-26H2,1-2H3,(H,44,50)(H,45,51)(H,46,49)
InChIKey	QEZKAQXBQPBBBT-UHFFFAOYSA-N
XLogP	6.52
TPSA	116.84 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

The IUPAC name of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (CID 23641309) is [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

What is the SMILES notation for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

The canonical SMILES for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is CCNC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(N2CCCC2)c1)(C(=O)NCC)c1ccccc1.

What is the InChIKey of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

The InChIKey is QEZKAQXBQPBBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N4O5/c1-3-44-37(50)39(38(51)45-4-2,29-12-6-5-7-13-29)26-52-35(48)25-27-16-21-33(34(24-27)47-22-10-11-23-47)46-36(49)32-15-9-8-14-31(32)28-17-19-30(20-18-28)40(41,42)43/h5-9,12-21,24H,3-4,10-11,22-23,25-26H2,1-2H3,(H,44,50)(H,45,51)(H,46,49).

What are the key properties of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 714.79 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[3-pyrrolidin-1-yl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 23641309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).