[(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C30H33N5O8 — CID 46190563

IUPAC[(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CC[C@@H](O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H33N5O8/c1-29(2,3)27(39)42-16-35-26(38)30(32-28(35)40,15-34-13-17-5-6-19(41-4)11-20(17)25(34)37)23-12-21-22(43-23)7-8-24(31-21)33-10-9-18(36)14-33/h5-8,11-12,18,36H,9-10,13-16H2,1-4H3,(H,32,40)/t18-,30+/m1/s1
InChIKeyWECHGWYVDLMLAP-JJCDCTGGSA-N
MW591.62 g/mol
LogP2.36
Rot. Bonds7

About [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190563) has the molecular formula C30H33N5O8 and a molecular weight of 591.62 g/mol. Its IUPAC name is [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190563
Molecular FormulaC30H33N5O8
Molecular Weight591.62 g/mol
Exact Mass591.23
IUPAC Name[(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CC[C@@H](O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H33N5O8/c1-29(2,3)27(39)42-16-35-26(38)30(32-28(35)40,15-34-13-17-5-6-19(41-4)11-20(17)25(34)37)23-12-21-22(43-23)7-8-24(31-21)33-10-9-18(36)14-33/h5-8,11-12,18,36H,9-10,13-16H2,1-4H3,(H,32,40)/t18-,30+/m1/s1
InChIKeyWECHGWYVDLMLAP-JJCDCTGGSA-N
XLogP2.36
TPSA154.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190563) is [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CC[C@@H](O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WECHGWYVDLMLAP-JJCDCTGGSA-N. The full InChI is InChI=1S/C30H33N5O8/c1-29(2,3)27(39)42-16-35-26(38)30(32-28(35)40,15-34-13-17-5-6-19(41-4)11-20(17)25(34)37)23-12-21-22(43-23)7-8-24(31-21)33-10-9-18(36)14-33/h5-8,11-12,18,36H,9-10,13-16H2,1-4H3,(H,32,40)/t18-,30+/m1/s1.
What are the key properties of [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 591.62 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[5-[(3R)-3-hydroxypyrrolidin-1-yl]furo[3,2-b]pyridin-2-yl]-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).