(2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

C30H34N4O5 — CID 166701334

IUPAC(2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
SMILESCC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NC[C@@H]1CCc2ccccc21
InChIInChI=1S/C30H34N4O5/c1-18(35)32-25(28(37)31-16-21-13-12-20-6-2-3-9-22(20)21)11-5-8-19-7-4-10-23-24(19)17-34(30(23)39)26-14-15-27(36)33-29(26)38/h2-4,6-7,9-10,21,25-26H,5,8,11-17H2,1H3,(H,31,37)(H,32,35)(H,33,36,38)/t21-,25-,26?/m0/s1
InChIKeyRSELODXKDIJDNH-FYIZHPKFSA-N
MW530.63 g/mol
LogP2.12
Rot. Bonds9

About (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

(2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (PubChem CID 166701334) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
PubChem CID166701334
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name(2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
SMILESCC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NC[C@@H]1CCc2ccccc21
InChIInChI=1S/C30H34N4O5/c1-18(35)32-25(28(37)31-16-21-13-12-20-6-2-3-9-22(20)21)11-5-8-19-7-4-10-23-24(19)17-34(30(23)39)26-14-15-27(36)33-29(26)38/h2-4,6-7,9-10,21,25-26H,5,8,11-17H2,1H3,(H,31,37)(H,32,35)(H,33,36,38)/t21-,25-,26?/m0/s1
InChIKeyRSELODXKDIJDNH-FYIZHPKFSA-N
XLogP2.12
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide with MolForge

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Related Compounds

(2S)-2-acetamido-N-(2-adamantyl)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
CID 162769898
(2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide
CID 162769907
5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypentanoic acid
CID 156535665
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
CID 156735816
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (CID 166701334) is (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is CC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NC[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
The InChIKey is RSELODXKDIJDNH-FYIZHPKFSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-18(35)32-25(28(37)31-16-21-13-12-20-6-2-3-9-22(20)21)11-5-8-19-7-4-10-23-24(19)17-34(30(23)39)26-14-15-27(36)33-29(26)38/h2-4,6-7,9-10,21,25-26H,5,8,11-17H2,1H3,(H,31,37)(H,32,35)(H,33,36,38)/t21-,25-,26?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?
(2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide has a molecular weight of 530.63 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is sourced from PubChem (CID 166701334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).