methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate

C44H50F2N6O7S2 — CID 156886865

About methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate (PubChem CID 156886865) has the molecular formula C44H50F2N6O7S2 and a molecular weight of 877.05 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate
• PubChem CID: 156886865
• Molecular Formula: C44H50F2N6O7S2
• Molecular Weight: 877.05 g/mol
• Exact Mass: 876.32
• IUPAC Name: methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccc5c(c4)C(=O)N(C/C=C/S(C)(=O)=O)C5)cc3F)C2)CC1)n1ccnc1
• InChI: InChI=1S/C44H50F2N6O7S2/c1-59-43(54)48-40-9-4-8-38(40)44(52-20-16-47-29-52,33-6-3-7-34(45)22-33)32-14-18-49(19-15-32)25-30-26-51(27-30)41-13-12-36(24-39(41)46)61(57,58)35-11-10-31-28-50(42(53)37(31)23-35)17-5-21-60(2,55)56/h3,5-7,10-13,16,20-24,29-30,32,38,40H,4,8-9,14-15,17-19,25-28H2,1-2H3,(H,48,54)/b21-5+/t38-,40-,44?/m0/s1
• InChIKey: DRACHZKTUIYGBL-JBIMJWIMSA-N
• XLogP: 5.62
• TPSA: 151.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.05
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate (CID 156886865) is methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccc5c(c4)C(=O)N(C/C=C/S(C)(=O)=O)C5)cc3F)C2)CC1)n1ccnc1.

What is the InChIKey of methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate?

The InChIKey is DRACHZKTUIYGBL-JBIMJWIMSA-N. The full InChI is InChI=1S/C44H50F2N6O7S2/c1-59-43(54)48-40-9-4-8-38(40)44(52-20-16-47-29-52,33-6-3-7-34(45)22-33)32-14-18-49(19-15-32)25-30-26-51(27-30)41-13-12-36(24-39(41)46)61(57,58)35-11-10-31-28-50(42(53)37(31)23-35)17-5-21-60(2,55)56/h3,5-7,10-13,16,20-24,29-30,32,38,40H,4,8-9,14-15,17-19,25-28H2,1-2H3,(H,48,54)/b21-5+/t38-,40-,44?/m0/s1.

What are the key properties of methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate?

methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate has a molecular weight of 877.05 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-2-[[1-[[1-[2-fluoro-4-[[2-[(E)-3-methylsulfonylprop-2-enyl]-3-oxo-1H-isoindol-5-yl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-imidazol-1-ylmethyl]cyclopentyl]carbamate is sourced from PubChem (CID 156886865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).