[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane

C56H72F4N8O4S — CID 177355350

IUPAC[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane
SMILESC=C1/C=C\C(c2ccnc(C)c2/C=C(\C)C(C)N2CCC(c3ccc(C(=O)N4CCC(CN5CCC(c6ccc(NC(CCC=O)C(N)=O)cc6F)C(F)(F)C5)CC4)cc3)CC2)=C/N(SF)/C(COC)=N\1.CC
InChIInChI=1S/C54H66F4N8O4S.C2H6/c1-35(29-47-37(3)60-22-16-45(47)43-9-8-36(2)61-51(33-70-5)66(32-43)71-58)38(4)64-26-19-41(20-27-64)40-10-12-42(13-11-40)53(69)65-24-17-39(18-25-65)31-63-23-21-48(54(56,57)34-63)46-15-14-44(30-49(46)55)62-50(52(59)68)7-6-28-67;1-2/h8-16,22,28-30,32,38-39,41,48,50,62H,2,6-7,17-21,23-27,31,33-34H2,1,3-5H3,(H2,59,68);1-2H3/b9-8-,35-29+,43-32+,61-51-;
InChIKeyBFOKUEFKIHJNPM-LSUQOOGZSA-N
MW1029.30 g/mol
LogP10.75
Rot. Bonds18

About [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane

[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane (PubChem CID 177355350) has the molecular formula C56H72F4N8O4S and a molecular weight of 1029.30 g/mol. Its IUPAC name is [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane.

Molecular Properties

Compound Name[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane
PubChem CID177355350
Molecular FormulaC56H72F4N8O4S
Molecular Weight1029.30 g/mol
Exact Mass1028.53
IUPAC Name[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane
SMILESC=C1/C=C\C(c2ccnc(C)c2/C=C(\C)C(C)N2CCC(c3ccc(C(=O)N4CCC(CN5CCC(c6ccc(NC(CCC=O)C(N)=O)cc6F)C(F)(F)C5)CC4)cc3)CC2)=C/N(SF)/C(COC)=N\1.CC
InChIInChI=1S/C54H66F4N8O4S.C2H6/c1-35(29-47-37(3)60-22-16-45(47)43-9-8-36(2)61-51(33-70-5)66(32-43)71-58)38(4)64-26-19-41(20-27-64)40-10-12-42(13-11-40)53(69)65-24-17-39(18-25-65)31-63-23-21-48(54(56,57)34-63)46-15-14-44(30-49(46)55)62-50(52(59)68)7-6-28-67;1-2/h8-16,22,28-30,32,38-39,41,48,50,62H,2,6-7,17-21,23-27,31,33-34H2,1,3-5H3,(H2,59,68);1-2H3/b9-8-,35-29+,43-32+,61-51-;
InChIKeyBFOKUEFKIHJNPM-LSUQOOGZSA-N
XLogP10.75
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.30
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane?
The IUPAC name of [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane (CID 177355350) is [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane.
What is the SMILES notation for [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane?
The canonical SMILES for [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane is C=C1/C=C\C(c2ccnc(C)c2/C=C(\C)C(C)N2CCC(c3ccc(C(=O)N4CCC(CN5CCC(c6ccc(NC(CCC=O)C(N)=O)cc6F)C(F)(F)C5)CC4)cc3)CC2)=C/N(SF)/C(COC)=N\1.CC.
What is the InChIKey of [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane?
The InChIKey is BFOKUEFKIHJNPM-LSUQOOGZSA-N. The full InChI is InChI=1S/C54H66F4N8O4S.C2H6/c1-35(29-47-37(3)60-22-16-45(47)43-9-8-36(2)61-51(33-70-5)66(32-43)71-58)38(4)64-26-19-41(20-27-64)40-10-12-42(13-11-40)53(69)65-24-17-39(18-25-65)31-63-23-21-48(54(56,57)34-63)46-15-14-44(30-49(46)55)62-50(52(59)68)7-6-28-67;1-2/h8-16,22,28-30,32,38-39,41,48,50,62H,2,6-7,17-21,23-27,31,33-34H2,1,3-5H3,(H2,59,68);1-2H3/b9-8-,35-29+,43-32+,61-51-;.
What are the key properties of [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane?
[(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane has a molecular weight of 1029.30 g/mol, XLogP of 10.75, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,7E)-7-[3-[(E)-3-[4-[4-[4-[[4-[4-[(1-amino-1,5-dioxopentan-2-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)-4-methylidene-1,3-diazocin-1-yl] thiohypofluorite;ethane is sourced from PubChem (CID 177355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).