1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane

C42H55FN6O6 — CID 171560190

IUPAC1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane
SMILESC=CCOCC(C)(F)c1nc(N2C[C@@H](Oc3nc4c(n3[C@H]3CCN(C(=O)CC=C)C[C@@H]3C)=CCCC=4)C[C@H]2C)c2oc3ccccc3c2n1.CC(C)(C)OO
InChIInChI=1S/C38H45FN6O4.C4H10O2/c1-6-12-32(46)43-18-17-29(24(3)21-43)45-30-15-10-9-14-28(30)40-37(45)48-26-20-25(4)44(22-26)35-34-33(27-13-8-11-16-31(27)49-34)41-36(42-35)38(5,39)23-47-19-7-2;1-4(2,3)6-5/h6-8,11,13-16,24-26,29H,1-2,9-10,12,17-23H2,3-5H3;5H,1-3H3/t24-,25+,26-,29-,38?;/m0./s1
InChIKeyCPZRXNURYBORGV-VBGYJPODSA-N
MW758.94 g/mol
LogP6.62
Rot. Bonds11

About 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane

1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane (PubChem CID 171560190) has the molecular formula C42H55FN6O6 and a molecular weight of 758.94 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane.

Molecular Properties

Compound Name1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane
PubChem CID171560190
Molecular FormulaC42H55FN6O6
Molecular Weight758.94 g/mol
Exact Mass758.42
IUPAC Name1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane
SMILESC=CCOCC(C)(F)c1nc(N2C[C@@H](Oc3nc4c(n3[C@H]3CCN(C(=O)CC=C)C[C@@H]3C)=CCCC=4)C[C@H]2C)c2oc3ccccc3c2n1.CC(C)(C)OO
InChIInChI=1S/C38H45FN6O4.C4H10O2/c1-6-12-32(46)43-18-17-29(24(3)21-43)45-30-15-10-9-14-28(30)40-37(45)48-26-20-25(4)44(22-26)35-34-33(27-13-8-11-16-31(27)49-34)41-36(42-35)38(5,39)23-47-19-7-2;1-4(2,3)6-5/h6-8,11,13-16,24-26,29H,1-2,9-10,12,17-23H2,3-5H3;5H,1-3H3/t24-,25+,26-,29-,38?;/m0./s1
InChIKeyCPZRXNURYBORGV-VBGYJPODSA-N
XLogP6.62
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane?
The IUPAC name of 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane (CID 171560190) is 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane.
What is the SMILES notation for 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane?
The canonical SMILES for 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane is C=CCOCC(C)(F)c1nc(N2C[C@@H](Oc3nc4c(n3[C@H]3CCN(C(=O)CC=C)C[C@@H]3C)=CCCC=4)C[C@H]2C)c2oc3ccccc3c2n1.CC(C)(C)OO.
What is the InChIKey of 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane?
The InChIKey is CPZRXNURYBORGV-VBGYJPODSA-N. The full InChI is InChI=1S/C38H45FN6O4.C4H10O2/c1-6-12-32(46)43-18-17-29(24(3)21-43)45-30-15-10-9-14-28(30)40-37(45)48-26-20-25(4)44(22-26)35-34-33(27-13-8-11-16-31(27)49-34)41-36(42-35)38(5,39)23-47-19-7-2;1-4(2,3)6-5/h6-8,11,13-16,24-26,29H,1-2,9-10,12,17-23H2,3-5H3;5H,1-3H3/t24-,25+,26-,29-,38?;/m0./s1.
What are the key properties of 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane?
1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane has a molecular weight of 758.94 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[2-[(3S,5R)-1-[2-(2-fluoro-1-prop-2-enoxypropan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-methylpyrrolidin-3-yl]oxy-5,6-dihydrobenzimidazol-1-yl]-3-methylpiperidin-1-yl]but-3-en-1-one;2-hydroperoxy-2-methylpropane is sourced from PubChem (CID 171560190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).