(2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

C43H32N8O4S2 — CID 145224854

IUPAC(2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
SMILESNc1cccc([C@H](C(=O)Nc2nccs2)N2Cc3cc(-c4ccc([C@H](C(=O)Nc5nc(-c6ccncc6)cs5)N5Cc6ccccc6C5=O)cc4)ccc3C2=O)c1
InChIInChI=1S/C43H32N8O4S2/c44-32-6-3-5-29(21-32)37(39(53)48-42-46-18-19-56-42)51-23-31-20-28(12-13-34(31)41(51)55)25-8-10-27(11-9-25)36(50-22-30-4-1-2-7-33(30)40(50)54)38(52)49-43-47-35(24-57-43)26-14-16-45-17-15-26/h1-21,24,36-37H,22-23,44H2,(H,46,48,53)(H,47,49,52)/t36-,37-/m1/s1
InChIKeyQCXBYAJJRGEDJO-FZNHDDJXSA-N
MW788.92 g/mol
LogP7.58
Rot. Bonds10

About (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

(2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 145224854) has the molecular formula C43H32N8O4S2 and a molecular weight of 788.92 g/mol. Its IUPAC name is (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
PubChem CID145224854
Molecular FormulaC43H32N8O4S2
Molecular Weight788.92 g/mol
Exact Mass788.20
IUPAC Name(2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
SMILESNc1cccc([C@H](C(=O)Nc2nccs2)N2Cc3cc(-c4ccc([C@H](C(=O)Nc5nc(-c6ccncc6)cs5)N5Cc6ccccc6C5=O)cc4)ccc3C2=O)c1
InChIInChI=1S/C43H32N8O4S2/c44-32-6-3-5-29(21-32)37(39(53)48-42-46-18-19-56-42)51-23-31-20-28(12-13-34(31)41(51)55)25-8-10-27(11-9-25)36(50-22-30-4-1-2-7-33(30)40(50)54)38(52)49-43-47-35(24-57-43)26-14-16-45-17-15-26/h1-21,24,36-37H,22-23,44H2,(H,46,48,53)(H,47,49,52)/t36-,37-/m1/s1
InChIKeyQCXBYAJJRGEDJO-FZNHDDJXSA-N
XLogP7.58
TPSA163.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

indole-based 6-membered lactam, (R)-4b
CID 15604766
2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351555
Indole-based 6-membered lactam, 4f
CID 44143552
Indole-based 6-membered lactam, 22
CID 15604761
indole-based 6-membered lactam, (S)-4b
CID 15604765
N-(5-(3-(1-acetylpiperazine-4-carbonyl)-4,5-dimethylbenzylthio)thiazol-2-yl)-5-((3,3-dimethylbutan-2-ylamino)methyl)-1H-pyrrole-2-carboxamide
CID 20635405
2-[5-[6-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 132020463
2-[5-(1H-indol-5-yl)-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351534
Indole-based 6-membered lactam, 4e
CID 44143551
Indole-based 6-membered lactam, 4g
CID 44143553
Indole-based 6-membered lactam, 4h
CID 44143554
Indole-based 6-membered lactam, 4k
CID 44143557

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide (CID 145224854) is (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide is Nc1cccc([C@H](C(=O)Nc2nccs2)N2Cc3cc(-c4ccc([C@H](C(=O)Nc5nc(-c6ccncc6)cs5)N5Cc6ccccc6C5=O)cc4)ccc3C2=O)c1.
What is the InChIKey of (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is QCXBYAJJRGEDJO-FZNHDDJXSA-N. The full InChI is InChI=1S/C43H32N8O4S2/c44-32-6-3-5-29(21-32)37(39(53)48-42-46-18-19-56-42)51-23-31-20-28(12-13-34(31)41(51)55)25-8-10-27(11-9-25)36(50-22-30-4-1-2-7-33(30)40(50)54)38(52)49-43-47-35(24-57-43)26-14-16-45-17-15-26/h1-21,24,36-37H,22-23,44H2,(H,46,48,53)(H,47,49,52)/t36-,37-/m1/s1.
What are the key properties of (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
(2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 788.92 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[(1R)-1-(3-aminophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-oxo-3H-isoindol-5-yl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 145224854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).