methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C43H57F3N6O5S — CID 155545749

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CC(F)(F)C5)C4)cc3)C2)CC1
InChIInChI=1S/C43H57F3N6O5S/c1-57-41(54)47-39-9-3-8-38(39)43(30-49-18-5-19-49,33-6-2-7-34(44)22-33)32-15-20-48(21-16-32)23-31-24-51(25-31)35-11-13-36(14-12-35)58(55,56)37-26-52(27-37)40(53)10-4-17-50-28-42(45,46)29-50/h2,4,6-7,10-14,22,31-32,37-39H,3,5,8-9,15-21,23-30H2,1H3,(H,47,54)/b10-4+/t38-,39-,43-/m0/s1
InChIKeyLAHJBSUOBULURD-HHKHNSFJSA-N
MW827.03 g/mol
LogP4.63
Rot. Bonds14

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 155545749) has the molecular formula C43H57F3N6O5S and a molecular weight of 827.03 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID155545749
Molecular FormulaC43H57F3N6O5S
Molecular Weight827.03 g/mol
Exact Mass826.41
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CC(F)(F)C5)C4)cc3)C2)CC1
InChIInChI=1S/C43H57F3N6O5S/c1-57-41(54)47-39-9-3-8-38(39)43(30-49-18-5-19-49,33-6-2-7-34(44)22-33)32-15-20-48(21-16-32)23-31-24-51(25-31)35-11-13-36(14-12-35)58(55,56)37-26-52(27-37)40(53)10-4-17-50-28-42(45,46)29-50/h2,4,6-7,10-14,22,31-32,37-39H,3,5,8-9,15-21,23-30H2,1H3,(H,47,54)/b10-4+/t38-,39-,43-/m0/s1
InChIKeyLAHJBSUOBULURD-HHKHNSFJSA-N
XLogP4.63
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.03
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 155545749) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CC(F)(F)C5)C4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is LAHJBSUOBULURD-HHKHNSFJSA-N. The full InChI is InChI=1S/C43H57F3N6O5S/c1-57-41(54)47-39-9-3-8-38(39)43(30-49-18-5-19-49,33-6-2-7-34(44)22-33)32-15-20-48(21-16-32)23-31-24-51(25-31)35-11-13-36(14-12-35)58(55,56)37-26-52(27-37)40(53)10-4-17-50-28-42(45,46)29-50/h2,4,6-7,10-14,22,31-32,37-39H,3,5,8-9,15-21,23-30H2,1H3,(H,47,54)/b10-4+/t38-,39-,43-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 827.03 g/mol, XLogP of 4.63, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(3,3-difluoroazetidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 155545749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).