[(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

C67H78ClF3N4O12S3 — CID 170261372

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(CN(Sc3ccc(C[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C67H78ClF3N4O12S3/c1-44-61(84-45(2)76)62(85-46(3)77)63(86-47(4)78)65(83-44)87-56-23-12-48(13-24-56)41-75(64(79)51-16-21-55(22-17-51)74-32-30-73(31-33-74)42-53-40-66(5,6)28-26-59(53)50-14-19-54(68)20-15-50)89-58-25-18-52(60(39-58)90(80,81)67(69,70)71)38-49(27-29-72-34-36-82-37-35-72)43-88-57-10-8-7-9-11-57/h7-25,39,44,49,61-63,65H,26-38,40-43H2,1-6H3/t44-,49-,61+,62+,63-,65-/m0/s1
InChIKeyVIUDDXVBBXSGMS-PCLXUQJASA-N
MW1320.02 g/mol
LogP12.36
Rot. Bonds23

About [(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

[(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 (PubChem CID 170261372) has the molecular formula C67H78ClF3N4O12S3 and a molecular weight of 1320.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170261372
Molecular FormulaC67H78ClF3N4O12S3
Molecular Weight1320.02 g/mol
Exact Mass1318.44
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(CN(Sc3ccc(C[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C67H78ClF3N4O12S3/c1-44-61(84-45(2)76)62(85-46(3)77)63(86-47(4)78)65(83-44)87-56-23-12-48(13-24-56)41-75(64(79)51-16-21-55(22-17-51)74-32-30-73(31-33-74)42-53-40-66(5,6)28-26-59(53)50-14-19-54(68)20-15-50)89-58-25-18-52(60(39-58)90(80,81)67(69,70)71)38-49(27-29-72-34-36-82-37-35-72)43-88-57-10-8-7-9-11-57/h7-25,39,44,49,61-63,65H,26-38,40-43H2,1-6H3/t44-,49-,61+,62+,63-,65-/m0/s1
InChIKeyVIUDDXVBBXSGMS-PCLXUQJASA-N
XLogP12.36
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.02
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[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
N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 121483249
N-[2-amino-4-[(5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl)amino]-5-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 138467296
4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 178102101
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 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
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
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
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
CID 145388171
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-2-methyl-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 138719012
[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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(CN(Sc3ccc(C[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is VIUDDXVBBXSGMS-PCLXUQJASA-N. The full InChI is InChI=1S/C67H78ClF3N4O12S3/c1-44-61(84-45(2)76)62(85-46(3)77)63(86-47(4)78)65(83-44)87-56-23-12-48(13-24-56)41-75(64(79)51-16-21-55(22-17-51)74-32-30-73(31-33-74)42-53-40-66(5,6)28-26-59(53)50-14-19-54(68)20-15-50)89-58-25-18-52(60(39-58)90(80,81)67(69,70)71)38-49(27-29-72-34-36-82-37-35-72)43-88-57-10-8-7-9-11-57/h7-25,39,44,49,61-63,65H,26-38,40-43H2,1-6H3/t44-,49-,61+,62+,63-,65-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1320.02 g/mol, XLogP of 12.36, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170261372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).