[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

C24H27N3O5 — CID 108929042

IUPAC[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)C3CC(=O)N(C(C)C)C3)c2)c1
InChIInChI=1S/C24H27N3O5/c1-15(2)27-14-19(12-22(27)29)24(31)26-20-8-4-6-17(10-20)13-25-23(30)18-7-5-9-21(11-18)32-16(3)28/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyLXCITFXJJZBLAX-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.74
Rot. Bonds7

About [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108929042) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108929042
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)C3CC(=O)N(C(C)C)C3)c2)c1
InChIInChI=1S/C24H27N3O5/c1-15(2)27-14-19(12-22(27)29)24(31)26-20-8-4-6-17(10-20)13-25-23(30)18-7-5-9-21(11-18)32-16(3)28/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyLXCITFXJJZBLAX-UHFFFAOYSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[3-[[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929041
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927107
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928998
[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929319
5-oxo-1-propan-2-yl-N-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17119826
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 17119791
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211
[3-[[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929308

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108929042) is [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)C3CC(=O)N(C(C)C)C3)c2)c1.
What is the InChIKey of [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is LXCITFXJJZBLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-15(2)27-14-19(12-22(27)29)24(31)26-20-8-4-6-17(10-20)13-25-23(30)18-7-5-9-21(11-18)32-16(3)28/h4-11,15,19H,12-14H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 437.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).