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

C45H61F3N6O5S — CID 155521881

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(4,4-difluoropiperidin-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/CN5CCC(F)(F)CC5)C4)cc3)C2)CC1
InChIInChI=1S/C45H61F3N6O5S/c1-59-43(56)49-41-9-3-8-40(41)45(32-52-20-5-21-52,35-6-2-7-36(46)26-35)34-15-22-51(23-16-34)27-33-28-53(29-33)37-11-13-38(14-12-37)60(57,58)39-30-54(31-39)42(55)10-4-19-50-24-17-44(47,48)18-25-50/h2,4,6-7,10-14,26,33-34,39-41H,3,5,8-9,15-25,27-32H2,1H3,(H,49,56)/b10-4+/t40-,41-,45-/m0/s1
InChIKeyLOWYBCWMGXXERT-XUTGVCKDSA-N
MW855.08 g/mol
LogP5.41
Rot. Bonds14

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 155521881) has the molecular formula C45H61F3N6O5S and a molecular weight of 855.08 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID155521881
Molecular FormulaC45H61F3N6O5S
Molecular Weight855.08 g/mol
Exact Mass854.44
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(4,4-difluoropiperidin-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/CN5CCC(F)(F)CC5)C4)cc3)C2)CC1
InChIInChI=1S/C45H61F3N6O5S/c1-59-43(56)49-41-9-3-8-40(41)45(32-52-20-5-21-52,35-6-2-7-36(46)26-35)34-15-22-51(23-16-34)27-33-28-53(29-33)37-11-13-38(14-12-37)60(57,58)39-30-54(31-39)42(55)10-4-19-50-24-17-44(47,48)18-25-50/h2,4,6-7,10-14,26,33-34,39-41H,3,5,8-9,15-25,27-32H2,1H3,(H,49,56)/b10-4+/t40-,41-,45-/m0/s1
InChIKeyLOWYBCWMGXXERT-XUTGVCKDSA-N
XLogP5.41
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 55.41
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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 155521881) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[(E)-4-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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/CN5CCC(F)(F)CC5)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-(4,4-difluoropiperidin-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 LOWYBCWMGXXERT-XUTGVCKDSA-N. The full InChI is InChI=1S/C45H61F3N6O5S/c1-59-43(56)49-41-9-3-8-40(41)45(32-52-20-5-21-52,35-6-2-7-36(46)26-35)34-15-22-51(23-16-34)27-33-28-53(29-33)37-11-13-38(14-12-37)60(57,58)39-30-54(31-39)42(55)10-4-19-50-24-17-44(47,48)18-25-50/h2,4,6-7,10-14,26,33-34,39-41H,3,5,8-9,15-25,27-32H2,1H3,(H,49,56)/b10-4+/t40-,41-,45-/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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 855.08 g/mol, XLogP of 5.41, 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-(4,4-difluoropiperidin-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 155521881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).