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

C26H35N3O4 — CID 100635885

IUPAC(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C26H35N3O4/c1-3-16-27-24(31)22(4-2)28(17-14-19-10-6-5-7-11-19)23(30)15-18-29-25(32)20-12-8-9-13-21(20)26(29)33/h5-11,20-22H,3-4,12-18H2,1-2H3,(H,27,31)/t20-,21+,22-/m1/s1
InChIKeyJHWVVTRUHJBZPL-BHIFYINESA-N
MW453.58 g/mol
LogP2.70
Rot. Bonds11

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

(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100635885) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100635885
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C26H35N3O4/c1-3-16-27-24(31)22(4-2)28(17-14-19-10-6-5-7-11-19)23(30)15-18-29-25(32)20-12-8-9-13-21(20)26(29)33/h5-11,20-22H,3-4,12-18H2,1-2H3,(H,27,31)/t20-,21+,22-/m1/s1
InChIKeyJHWVVTRUHJBZPL-BHIFYINESA-N
XLogP2.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.70
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

(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
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-benzylamino]-N-propylbutanamide
CID 100541638
(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-[butanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 132650766
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-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
2-[3,3-diphenylpropanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 132675541
(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
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
(2S)-2-[3-naphthalen-1-ylpropanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 100637571

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-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide (CID 100635885) is (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)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-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is JHWVVTRUHJBZPL-BHIFYINESA-N. The full InChI is InChI=1S/C26H35N3O4/c1-3-16-27-24(31)22(4-2)28(17-14-19-10-6-5-7-11-19)23(30)15-18-29-25(32)20-12-8-9-13-21(20)26(29)33/h5-11,20-22H,3-4,12-18H2,1-2H3,(H,27,31)/t20-,21+,22-/m1/s1.
What are the key properties of (2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide?
(2R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 453.58 g/mol, XLogP of 2.70, 11 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-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).