tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate

C61H83ClN6O8S3 — CID 164961670

IUPACtert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
SMILESCN(CCN1CCN(C(=O)OC(C)(C)C)CC1)CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1
InChIInChI=1S/C61H83ClN6O8S3/c1-60(2,3)76-59(70)68-34-28-65(29-35-68)27-26-63(5)46-61(4)24-22-56(48-12-17-52(62)18-13-48)51(42-61)43-66-30-32-67(33-31-66)53-19-14-49(15-20-53)57(69)45-79(73,74)55-21-16-50(58(41-55)78(6,71)72)40-47(23-25-64-36-38-75-39-37-64)44-77-54-10-8-7-9-11-54/h7-21,41,47H,22-40,42-46H2,1-6H3/t47-,61?/m0/s1
InChIKeyHIWXJLOBAVWBTJ-PUWCQMIXSA-N
MW1160.02 g/mol
LogP9.32
Rot. Bonds22

About tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate (PubChem CID 164961670) has the molecular formula C61H83ClN6O8S3 and a molecular weight of 1160.02 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
PubChem CID164961670
Molecular FormulaC61H83ClN6O8S3
Molecular Weight1160.02 g/mol
Exact Mass1158.51
IUPAC Nametert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
SMILESCN(CCN1CCN(C(=O)OC(C)(C)C)CC1)CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1
InChIInChI=1S/C61H83ClN6O8S3/c1-60(2,3)76-59(70)68-34-28-65(29-35-68)27-26-63(5)46-61(4)24-22-56(48-12-17-52(62)18-13-48)51(42-61)43-66-30-32-67(33-31-66)53-19-14-49(15-20-53)57(69)45-79(73,74)55-21-16-50(58(41-55)78(6,71)72)40-47(23-25-64-36-38-75-39-37-64)44-77-54-10-8-7-9-11-54/h7-21,41,47H,22-40,42-46H2,1-6H3/t47-,61?/m0/s1
InChIKeyHIWXJLOBAVWBTJ-PUWCQMIXSA-N
XLogP9.32
TPSA140.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.02
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 165002228
tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate
CID 154679007
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane
CID 158055750
tert-butyl 2-[2-(2-aminoethoxy)ethoxy]acetate;tert-butyl 2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetate;4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carboxylic acid;(2S,4R)-1-[(2S)-2-[[2-[2-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]-4-oxobutoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 165084199
tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate
CID 164780932
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162390775
1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 158997135
4-[4-[[5-[[4-(2-chloroacetyl)piperazin-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]sulfonylbenzamide
CID 171508886
[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methylcarbamic acid
CID 155047641
(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile
CID 58080204
[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium
CID 156727246
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[4-[[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]methyl]phenoxy]-2-methyloxan-3-yl] acetate
CID 170261372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate (CID 164961670) is tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate is CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(C)(=O)=O)c4)cc3)CC2)C1.
What is the InChIKey of tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is HIWXJLOBAVWBTJ-PUWCQMIXSA-N. The full InChI is InChI=1S/C61H83ClN6O8S3/c1-60(2,3)76-59(70)68-34-28-65(29-35-68)27-26-63(5)46-61(4)24-22-56(48-12-17-52(62)18-13-48)51(42-61)43-66-30-32-67(33-31-66)53-19-14-49(15-20-53)57(69)45-79(73,74)55-21-16-50(58(41-55)78(6,71)72)40-47(23-25-64-36-38-75-39-37-64)44-77-54-10-8-7-9-11-54/h7-21,41,47H,22-40,42-46H2,1-6H3/t47-,61?/m0/s1.
What are the key properties of tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 1160.02 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164961670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).