(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide

C25H33N3O4 — CID 100541638

IUPAC(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C25H33N3O4/c1-3-15-26-23(30)21(4-2)28(17-18-10-6-5-7-11-18)22(29)14-16-27-24(31)19-12-8-9-13-20(19)25(27)32/h5-11,19-21H,3-4,12-17H2,1-2H3,(H,26,30)/t19-,20+,21-/m1/s1
InChIKeyFEVGWAUVTKAVSU-QHAWAJNXSA-N
MW439.56 g/mol
LogP2.66
Rot. Bonds10

About (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide

(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide (PubChem CID 100541638) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide
PubChem CID100541638
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C25H33N3O4/c1-3-15-26-23(30)21(4-2)28(17-18-10-6-5-7-11-18)22(29)14-16-27-24(31)19-12-8-9-13-20(19)25(27)32/h5-11,19-21H,3-4,12-17H2,1-2H3,(H,26,30)/t19-,20+,21-/m1/s1
InChIKeyFEVGWAUVTKAVSU-QHAWAJNXSA-N
XLogP2.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635885
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100575748
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132681321
(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513973
(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100590046
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132721805
(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100613342
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100714153
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100627313
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132731784
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228677
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide (CID 100541638) is (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide?
The InChIKey is FEVGWAUVTKAVSU-QHAWAJNXSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-15-26-23(30)21(4-2)28(17-18-10-6-5-7-11-18)22(29)14-16-27-24(31)19-12-8-9-13-20(19)25(27)32/h5-11,19-21H,3-4,12-17H2,1-2H3,(H,26,30)/t19-,20+,21-/m1/s1.
What are the key properties of (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide?
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide has a molecular weight of 439.56 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide is sourced from PubChem (CID 100541638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).