[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate

C69H89N9O11S2 — CID 167584151

IUPAC[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCC(OC(=O)NCCOCCOCCNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CSc7ccccc7)c(C)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2
InChIInChI=1S/C69H89N9O11S2/c1-5-68-44-69(45-68,46-68)56-41-67(3,4)26-22-49(56)42-76-32-34-77(35-33-76)51-16-14-48(15-17-51)62(80)74-91(85,86)54-18-19-57(47(2)40-54)72-50(43-90-53-10-7-6-8-11-53)23-29-75-30-24-52(25-31-75)89-66(84)71-28-37-88-39-38-87-36-27-70-58-13-9-12-55-61(58)65(83)78(64(55)82)59-20-21-60(79)73-63(59)81/h6-19,40,50,52,59,70,72H,5,20-39,41-46H2,1-4H3,(H,71,84)(H,74,80)(H,73,79,81)/t50-,59?,68?,69?/m1/s1
InChIKeyDJSIXTUIGAVQCX-QIKQSQRUSA-N
MW1284.66 g/mol
LogP9.02
Rot. Bonds28

About [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate

[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 167584151) has the molecular formula C69H89N9O11S2 and a molecular weight of 1284.66 g/mol. Its IUPAC name is [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID167584151
Molecular FormulaC69H89N9O11S2
Molecular Weight1284.66 g/mol
Exact Mass1283.61
IUPAC Name[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCC(OC(=O)NCCOCCOCCNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CSc7ccccc7)c(C)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2
InChIInChI=1S/C69H89N9O11S2/c1-5-68-44-69(45-68,46-68)56-41-67(3,4)26-22-49(56)42-76-32-34-77(35-33-76)51-16-14-48(15-17-51)62(80)74-91(85,86)54-18-19-57(47(2)40-54)72-50(43-90-53-10-7-6-8-11-53)23-29-75-30-24-52(25-31-75)89-66(84)71-28-37-88-39-38-87-36-27-70-58-13-9-12-55-61(58)65(83)78(64(55)82)59-20-21-60(79)73-63(59)81/h6-19,40,50,52,59,70,72H,5,20-39,41-46H2,1-4H3,(H,71,84)(H,74,80)(H,73,79,81)/t50-,59?,68?,69?/m1/s1
InChIKeyDJSIXTUIGAVQCX-QIKQSQRUSA-N
XLogP9.02
TPSA237.36 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.66
LogP ≤ 59.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 167584151) is [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate is CCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCC(OC(=O)NCCOCCOCCNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CSc7ccccc7)c(C)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2.
What is the InChIKey of [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is DJSIXTUIGAVQCX-QIKQSQRUSA-N. The full InChI is InChI=1S/C69H89N9O11S2/c1-5-68-44-69(45-68,46-68)56-41-67(3,4)26-22-49(56)42-76-32-34-77(35-33-76)51-16-14-48(15-17-51)62(80)74-91(85,86)54-18-19-57(47(2)40-54)72-50(43-90-53-10-7-6-8-11-53)23-29-75-30-24-52(25-31-75)89-66(84)71-28-37-88-39-38-87-36-27-70-58-13-9-12-55-61(58)65(83)78(64(55)82)59-20-21-60(79)73-63(59)81/h6-19,40,50,52,59,70,72H,5,20-39,41-46H2,1-4H3,(H,71,84)(H,74,80)(H,73,79,81)/t50-,59?,68?,69?/m1/s1.
What are the key properties of [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate?
[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1284.66 g/mol, XLogP of 9.02, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167584151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).