4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid

C25H31N3O7 — CID 174302509

IUPAC4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1c1nc(CCOCCCC(=O)O)nc2c1oc1ccccc12
InChIInChI=1S/C25H31N3O7/c1-25(2,3)35-24(32)17-13-15(29)14-28(17)23-22-21(16-7-4-5-8-18(16)34-22)26-19(27-23)10-12-33-11-6-9-20(30)31/h4-5,7-8,15,17,29H,6,9-14H2,1-3H3,(H,30,31)/t15-,17-/m0/s1
InChIKeyHUIWNVILXIKGRO-RDJZCZTQSA-N
MW485.54 g/mol
LogP3.08
Rot. Bonds9

About 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid

4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid (PubChem CID 174302509) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid
PubChem CID174302509
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1c1nc(CCOCCCC(=O)O)nc2c1oc1ccccc12
InChIInChI=1S/C25H31N3O7/c1-25(2,3)35-24(32)17-13-15(29)14-28(17)23-22-21(16-7-4-5-8-18(16)34-22)26-19(27-23)10-12-33-11-6-9-20(30)31/h4-5,7-8,15,17,29H,6,9-14H2,1-3H3,(H,30,31)/t15-,17-/m0/s1
InChIKeyHUIWNVILXIKGRO-RDJZCZTQSA-N
XLogP3.08
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid with MolForge

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Related Compounds

2-[4-[7-fluoro-4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]butoxy]acetic acid
CID 171724350
(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 174240152
2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid
CID 174304670
5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
CID 171724409
tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171724347
tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 171560686
tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 163620832
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
CID 52994844
tert-butyl (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylate
CID 174304061
tert-butyl formate;formic acid;2-hexyl-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 171560223
5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one
CID 171560720
tert-butyl (2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
CID 166124776

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid (CID 174302509) is 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid is CC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1c1nc(CCOCCCC(=O)O)nc2c1oc1ccccc12.
What is the InChIKey of 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid?
The InChIKey is HUIWNVILXIKGRO-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-25(2,3)35-24(32)17-13-15(29)14-28(17)23-22-21(16-7-4-5-8-18(16)34-22)26-19(27-23)10-12-33-11-6-9-20(30)31/h4-5,7-8,15,17,29H,6,9-14H2,1-3H3,(H,30,31)/t15-,17-/m0/s1.
What are the key properties of 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid?
4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid has a molecular weight of 485.54 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]butanoic acid is sourced from PubChem (CID 174302509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).