(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide

C24H23F2N3O6 — CID 124563407

IUPAC(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
SMILESCC(=O)Nc1cccc2c1C(=O)N([C@@H](CC(N)=O)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O
InChIInChI=1S/C24H23F2N3O6/c1-12(30)28-16-4-2-3-15-21(16)23(33)29(22(15)32)17(10-20(27)31)14-7-8-18(35-24(25)26)19(9-14)34-11-13-5-6-13/h2-4,7-9,13,17,24H,5-6,10-11H2,1H3,(H2,27,31)(H,28,30)/t17-/m0/s1
InChIKeyPNMNETUNJABIGE-KRWDZBQOSA-N
MW487.46 g/mol
LogP3.25
Rot. Bonds10

About (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide

(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide (PubChem CID 124563407) has the molecular formula C24H23F2N3O6 and a molecular weight of 487.46 g/mol. Its IUPAC name is (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
PubChem CID124563407
Molecular FormulaC24H23F2N3O6
Molecular Weight487.46 g/mol
Exact Mass487.16
IUPAC Name(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
SMILESCC(=O)Nc1cccc2c1C(=O)N([C@@H](CC(N)=O)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O
InChIInChI=1S/C24H23F2N3O6/c1-12(30)28-16-4-2-3-15-21(16)23(33)29(22(15)32)17(10-20(27)31)14-7-8-18(35-24(25)26)19(9-14)34-11-13-5-6-13/h2-4,7-9,13,17,24H,5-6,10-11H2,1H3,(H2,27,31)(H,28,30)/t17-/m0/s1
InChIKeyPNMNETUNJABIGE-KRWDZBQOSA-N
XLogP3.25
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
[[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10142891
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-3-oxo-1H-isoindol-4-yl]carbamic acid;cyclopropane
CID 68953148
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-[formyl(hydroxy)amino]propyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 22387259
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide (CID 124563407) is (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide is CC(=O)Nc1cccc2c1C(=O)N([C@@H](CC(N)=O)c1ccc(OC(F)F)c(OCC3CC3)c1)C2=O.
What is the InChIKey of (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide?
The InChIKey is PNMNETUNJABIGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F2N3O6/c1-12(30)28-16-4-2-3-15-21(16)23(33)29(22(15)32)17(10-20(27)31)14-7-8-18(35-24(25)26)19(9-14)34-11-13-5-6-13/h2-4,7-9,13,17,24H,5-6,10-11H2,1H3,(H2,27,31)(H,28,30)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide?
(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide has a molecular weight of 487.46 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 124563407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).