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

C45H62F2N6O5S — CID 139549815

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]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)CC5)C4)cc3)C2)CC1
InChIInChI=1S/C45H62F2N6O5S/c1-58-44(55)48-42-9-3-8-41(42)45(32-51-20-5-21-51,35-6-2-7-37(47)26-35)34-15-22-50(23-16-34)27-33-28-52(29-33)38-11-13-39(14-12-38)59(56,57)40-30-53(31-40)43(54)10-4-19-49-24-17-36(46)18-25-49/h2,4,6-7,10-14,26,33-34,36,40-42H,3,5,8-9,15-25,27-32H2,1H3,(H,48,55)/b10-4+/t41-,42-,45-/m0/s1
InChIKeySHFFOJKRNFQNPE-JWXKIEKXSA-N
MW837.09 g/mol
LogP5.12
Rot. Bonds14

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

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 139549815) has the molecular formula C45H62F2N6O5S and a molecular weight of 837.09 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
PubChem CID139549815
Molecular FormulaC45H62F2N6O5S
Molecular Weight837.09 g/mol
Exact Mass836.45
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]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)CC5)C4)cc3)C2)CC1
InChIInChI=1S/C45H62F2N6O5S/c1-58-44(55)48-42-9-3-8-41(42)45(32-51-20-5-21-51,35-6-2-7-37(47)26-35)34-15-22-50(23-16-34)27-33-28-52(29-33)38-11-13-39(14-12-38)59(56,57)40-30-53(31-40)43(54)10-4-19-49-24-17-36(46)18-25-49/h2,4,6-7,10-14,26,33-34,36,40-42H,3,5,8-9,15-25,27-32H2,1H3,(H,48,55)/b10-4+/t41-,42-,45-/m0/s1
InChIKeySHFFOJKRNFQNPE-JWXKIEKXSA-N
XLogP5.12
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.09
LogP ≤ 55.12
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-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]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-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 139549815) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]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)CC5)C4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The InChIKey is SHFFOJKRNFQNPE-JWXKIEKXSA-N. The full InChI is InChI=1S/C45H62F2N6O5S/c1-58-44(55)48-42-9-3-8-41(42)45(32-51-20-5-21-51,35-6-2-7-37(47)26-35)34-15-22-50(23-16-34)27-33-28-52(29-33)38-11-13-39(14-12-38)59(56,57)40-30-53(31-40)43(54)10-4-19-49-24-17-36(46)18-25-49/h2,4,6-7,10-14,26,33-34,36,40-42H,3,5,8-9,15-25,27-32H2,1H3,(H,48,55)/b10-4+/t41-,42-,45-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 837.09 g/mol, XLogP of 5.12, 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-(3-fluorophenyl)-1-[1-[[1-[4-[1-[(E)-4-(4-fluoropiperidin-1-yl)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 139549815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).