methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate

C45H53F2N7O6S — CID 156886975

IUPACmethyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cccc(C(=O)NC/C=C/C(=O)N(C)C)c4)cc3F)C2)CC1)n1cccn1
InChIInChI=1S/C45H53F2N7O6S/c1-51(2)42(55)15-7-20-48-43(56)32-9-4-12-36(25-32)61(58,59)37-16-17-41(39(47)27-37)53-29-31(30-53)28-52-23-18-33(19-24-52)45(54-22-8-21-49-54,34-10-5-11-35(46)26-34)38-13-6-14-40(38)50-44(57)60-3/h4-5,7-12,15-17,21-22,25-27,31,33,38,40H,6,13-14,18-20,23-24,28-30H2,1-3H3,(H,48,56)(H,50,57)/b15-7+/t38-,40-,45?/m0/s1
InChIKeyKLCMFWNYFMISCL-WYXWLQAMSA-N
MW858.03 g/mol
LogP5.49
Rot. Bonds14

About methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate (PubChem CID 156886975) has the molecular formula C45H53F2N7O6S and a molecular weight of 858.03 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate
PubChem CID156886975
Molecular FormulaC45H53F2N7O6S
Molecular Weight858.03 g/mol
Exact Mass857.37
IUPAC Namemethyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cccc(C(=O)NC/C=C/C(=O)N(C)C)c4)cc3F)C2)CC1)n1cccn1
InChIInChI=1S/C45H53F2N7O6S/c1-51(2)42(55)15-7-20-48-43(56)32-9-4-12-36(25-32)61(58,59)37-16-17-41(39(47)27-37)53-29-31(30-53)28-52-23-18-33(19-24-52)45(54-22-8-21-49-54,34-10-5-11-35(46)26-34)38-13-6-14-40(38)50-44(57)60-3/h4-5,7-12,15-17,21-22,25-27,31,33,38,40H,6,13-14,18-20,23-24,28-30H2,1-3H3,(H,48,56)(H,50,57)/b15-7+/t38-,40-,45?/m0/s1
InChIKeyKLCMFWNYFMISCL-WYXWLQAMSA-N
XLogP5.49
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.03
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate (CID 156886975) is methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cccc(C(=O)NC/C=C/C(=O)N(C)C)c4)cc3F)C2)CC1)n1cccn1.
What is the InChIKey of methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate?
The InChIKey is KLCMFWNYFMISCL-WYXWLQAMSA-N. The full InChI is InChI=1S/C45H53F2N7O6S/c1-51(2)42(55)15-7-20-48-43(56)32-9-4-12-36(25-32)61(58,59)37-16-17-41(39(47)27-37)53-29-31(30-53)28-52-23-18-33(19-24-52)45(54-22-8-21-49-54,34-10-5-11-35(46)26-34)38-13-6-14-40(38)50-44(57)60-3/h4-5,7-12,15-17,21-22,25-27,31,33,38,40H,6,13-14,18-20,23-24,28-30H2,1-3H3,(H,48,56)(H,50,57)/b15-7+/t38-,40-,45?/m0/s1.
What are the key properties of methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate?
methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate has a molecular weight of 858.03 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate is sourced from PubChem (CID 156886975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).