2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

C27H35N3O4 — CID 132614844

IUPAC2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C27H35N3O4/c1-18-8-7-9-20(16-18)17-30(19(2)25(32)28-21-10-3-4-11-21)24(31)14-15-29-26(33)22-12-5-6-13-23(22)27(29)34/h5-9,16,19,21-23H,3-4,10-15,17H2,1-2H3,(H,28,32)/t19?,22-,23+
InChIKeyVZVYSHITADCIOC-VKGMXUHCSA-N
MW465.59 g/mol
LogP3.11
Rot. Bonds8

About 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132614844) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132614844
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C27H35N3O4/c1-18-8-7-9-20(16-18)17-30(19(2)25(32)28-21-10-3-4-11-21)24(31)14-15-29-26(33)22-12-5-6-13-23(22)27(29)34/h5-9,16,19,21-23H,3-4,10-15,17H2,1-2H3,(H,28,32)/t19?,22-,23+
InChIKeyVZVYSHITADCIOC-VKGMXUHCSA-N
XLogP3.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.11
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-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552589
(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100500051
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615389
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175500
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132619410
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100558281
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132612319
(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100579691
(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654861
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100517299
N-cyclohexyl-2-[(3-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 132613628
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132614844) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is VZVYSHITADCIOC-VKGMXUHCSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-8-7-9-20(16-18)17-30(19(2)25(32)28-21-10-3-4-11-21)24(31)14-15-29-26(33)22-12-5-6-13-23(22)27(29)34/h5-9,16,19,21-23H,3-4,10-15,17H2,1-2H3,(H,28,32)/t19?,22-,23+.
What are the key properties of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 465.59 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132614844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).