[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C27H26FN5O8 — CID 46190512

IUPAC[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4ncc(C(N)=O)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C27H26FN5O8/c1-26(2,3)24(37)40-12-33-23(36)27(31-25(33)38,18-8-15-17(41-18)7-14(9-30-15)21(29)34)11-32-10-13-5-6-16(39-4)20(28)19(13)22(32)35/h5-9H,10-12H2,1-4H3,(H2,29,34)(H,31,38)/t27-/m0/s1
InChIKeyZYCYFADUHJBWKG-MHZLTWQESA-N
MW567.53 g/mol
LogP2.02
Rot. Bonds7

About [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190512) has the molecular formula C27H26FN5O8 and a molecular weight of 567.53 g/mol. Its IUPAC name is [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190512
Molecular FormulaC27H26FN5O8
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4ncc(C(N)=O)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C27H26FN5O8/c1-26(2,3)24(37)40-12-33-23(36)27(31-25(33)38,18-8-15-17(41-18)7-14(9-30-15)21(29)34)11-32-10-13-5-6-16(39-4)20(28)19(13)22(32)35/h5-9H,10-12H2,1-4H3,(H2,29,34)(H,31,38)/t27-/m0/s1
InChIKeyZYCYFADUHJBWKG-MHZLTWQESA-N
XLogP2.02
TPSA174.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190512) is [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-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-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4ncc(C(N)=O)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZYCYFADUHJBWKG-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FN5O8/c1-26(2,3)24(37)40-12-33-23(36)27(31-25(33)38,18-8-15-17(41-18)7-14(9-30-15)21(29)34)11-32-10-13-5-6-16(39-4)20(28)19(13)22(32)35/h5-9H,10-12H2,1-4H3,(H2,29,34)(H,31,38)/t27-/m0/s1.
What are the key properties of [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 567.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(6-carbamoylfuro[3,2-b]pyridin-2-yl)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).