[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate

C27H23N3O6 — CID 108928240

IUPAC[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C27H23N3O6/c1-16(30-26(34)22-8-3-4-9-23(22)27(30)35)24(32)29-20-12-10-18(11-13-20)15-28-25(33)19-6-5-7-21(14-19)36-17(2)31/h3-14,16H,15H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyPKSSGODADMQYGR-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.17
Rot. Bonds7

About [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928240) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928240
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C27H23N3O6/c1-16(30-26(34)22-8-3-4-9-23(22)27(30)35)24(32)29-20-12-10-18(11-13-20)15-28-25(33)19-6-5-7-21(14-19)36-17(2)31/h3-14,16H,15H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyPKSSGODADMQYGR-UHFFFAOYSA-N
XLogP3.17
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925513
[3-[[4-[[2-(2-bromophenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928432
[3-[[4-[[4-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928355
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928247
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[4-[[4-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931190
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928240) is [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2ccc(NC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is PKSSGODADMQYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-16(30-26(34)22-8-3-4-9-23(22)27(30)35)24(32)29-20-12-10-18(11-13-20)15-28-25(33)19-6-5-7-21(14-19)36-17(2)31/h3-14,16H,15H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 485.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).