N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C61H79ClF3N8O5PS3 — CID 177140700

IUPACN-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
SMILESCC(CCC(=O)NC=O)N1CCC2(CCN(CC3CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NSc6ccc(NC(CCN7CCPCC7)CSc7ccccc7)c(OOSC(F)(F)F)c6)cc5)CC4)C3)CC2)CC1
InChIInChI=1S/C61H79ClF3N8O5PS3/c1-45(7-20-58(75)66-44-74)72-29-24-60(25-30-72)22-27-70(28-23-60)41-46-8-18-55(47-9-13-50(62)14-10-47)49(39-46)42-71-31-33-73(34-32-71)52-15-11-48(12-16-52)59(76)68-81-54-17-19-56(57(40-54)77-78-82-61(63,64)65)67-51(21-26-69-35-37-79-38-36-69)43-80-53-5-3-2-4-6-53/h2-6,9-17,19,40,44-46,51,67,79H,7-8,18,20-39,41-43H2,1H3,(H,68,76)(H,66,74,75)
InChIKeyYYUGSVKIOJHIGP-UHFFFAOYSA-N
MW1223.98 g/mol
LogP12.21
Rot. Bonds25

About N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 177140700) has the molecular formula C61H79ClF3N8O5PS3 and a molecular weight of 1223.98 g/mol. Its IUPAC name is N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
PubChem CID177140700
Molecular FormulaC61H79ClF3N8O5PS3
Molecular Weight1223.98 g/mol
Exact Mass1222.47
IUPAC NameN-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
SMILESCC(CCC(=O)NC=O)N1CCC2(CCN(CC3CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NSc6ccc(NC(CCN7CCPCC7)CSc7ccccc7)c(OOSC(F)(F)F)c6)cc5)CC4)C3)CC2)CC1
InChIInChI=1S/C61H79ClF3N8O5PS3/c1-45(7-20-58(75)66-44-74)72-29-24-60(25-30-72)22-27-70(28-23-60)41-46-8-18-55(47-9-13-50(62)14-10-47)49(39-46)42-71-31-33-73(34-32-71)52-15-11-48(12-16-52)59(76)68-81-54-17-19-56(57(40-54)77-78-82-61(63,64)65)67-51(21-26-69-35-37-79-38-36-69)43-80-53-5-3-2-4-6-53/h2-6,9-17,19,40,44-46,51,67,79H,7-8,18,20-39,41-43H2,1H3,(H,68,76)(H,66,74,75)
InChIKeyYYUGSVKIOJHIGP-UHFFFAOYSA-N
XLogP12.21
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.98
LogP ≤ 512.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

[4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
CID 178102180
CID 178102179
CID 178102179
[4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
CID 178102113
4-[4-[(Z)-7-[4-[[4-(5-amino-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-3-(4-chlorophenyl)-2-methylhept-2-enyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanylbenzamide;piperidine-2,6-dione
CID 177140587
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-(3-propan-2-ylazetidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788413
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide
CID 145331278
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]sulfanylbenzamide
CID 170584252
5-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-[4-(dihydroxyphosphanylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-N-hydroxy-N-(trifluoromethyl)benzeneamine oxide
CID 129270540
4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
CID 174010538
[1-[3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-ylidene]methylphosphonic acid
CID 155100958
4-[4-[[(5R)-2-(4-chlorophenyl)-5-formyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 171508862
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[5-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 175621889

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 177140700) is N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is CC(CCC(=O)NC=O)N1CCC2(CCN(CC3CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NSc6ccc(NC(CCN7CCPCC7)CSc7ccccc7)c(OOSC(F)(F)F)c6)cc5)CC4)C3)CC2)CC1.
What is the InChIKey of N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is YYUGSVKIOJHIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H79ClF3N8O5PS3/c1-45(7-20-58(75)66-44-74)72-29-24-60(25-30-72)22-27-70(28-23-60)41-46-8-18-55(47-9-13-50(62)14-10-47)49(39-46)42-71-31-33-73(34-32-71)52-15-11-48(12-16-52)59(76)68-81-54-17-19-56(57(40-54)77-78-82-61(63,64)65)67-51(21-26-69-35-37-79-38-36-69)43-80-53-5-3-2-4-6-53/h2-6,9-17,19,40,44-46,51,67,79H,7-8,18,20-39,41-43H2,1H3,(H,68,76)(H,66,74,75).
What are the key properties of N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 1223.98 g/mol, XLogP of 12.21, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 177140700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).