(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one

C34H42F2N4O6S — CID 159154269

IUPAC(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1
InChIInChI=1S/C34H42F2N4O6S/c1-22-10-25(15-27(11-22)34(43)40-9-5-7-30(40)20-46-3)31(41)16-26(12-23-13-28(35)17-29(36)14-23)33(42)24-6-4-8-39(18-24)47(44,45)32-19-38(2)21-37-32/h10-11,13-15,17,19,21,24,26,30,33,42H,4-9,12,16,18,20H2,1-3H3/t24-,26-,30-,33-/m1/s1
InChIKeyKJRPBPAEQZRIFC-OURZPOLDSA-N
MW672.80 g/mol
LogP4.15
Rot. Bonds12

About (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one

(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one (PubChem CID 159154269) has the molecular formula C34H42F2N4O6S and a molecular weight of 672.80 g/mol. Its IUPAC name is (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one
PubChem CID159154269
Molecular FormulaC34H42F2N4O6S
Molecular Weight672.80 g/mol
Exact Mass672.28
IUPAC Name(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1
InChIInChI=1S/C34H42F2N4O6S/c1-22-10-25(15-27(11-22)34(43)40-9-5-7-30(40)20-46-3)31(41)16-26(12-23-13-28(35)17-29(36)14-23)33(42)24-6-4-8-39(18-24)47(44,45)32-19-38(2)21-37-32/h10-11,13-15,17,19,21,24,26,30,33,42H,4-9,12,16,18,20H2,1-3H3/t24-,26-,30-,33-/m1/s1
InChIKeyKJRPBPAEQZRIFC-OURZPOLDSA-N
XLogP4.15
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.80
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one?
The IUPAC name of (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one (CID 159154269) is (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one.
What is the SMILES notation for (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one?
The canonical SMILES for (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1.
What is the InChIKey of (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one?
The InChIKey is KJRPBPAEQZRIFC-OURZPOLDSA-N. The full InChI is InChI=1S/C34H42F2N4O6S/c1-22-10-25(15-27(11-22)34(43)40-9-5-7-30(40)20-46-3)31(41)16-26(12-23-13-28(35)17-29(36)14-23)33(42)24-6-4-8-39(18-24)47(44,45)32-19-38(2)21-37-32/h10-11,13-15,17,19,21,24,26,30,33,42H,4-9,12,16,18,20H2,1-3H3/t24-,26-,30-,33-/m1/s1.
What are the key properties of (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one?
(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one has a molecular weight of 672.80 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one is sourced from PubChem (CID 159154269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).