N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide

C72H70N8O6S2 — CID 134933602

IUPACN-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)/C=C/[C@@]2(c3cccc4c3N[C@@H]3N(C)CCC43C34CCN(C)[C@@H]3Nc3c4cccc3[C@]3(/C=C/N(C)S(=O)(=O)c4ccc(C)cc4)C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C72H70N8O6S2/c1-49-31-35-53(36-32-49)87(83,84)77(5)45-39-69(55-23-13-15-29-61(55)79(67(69)81)47-51-19-9-7-10-20-51)57-25-17-27-59-63(57)73-65-71(59,41-43-75(65)3)72-42-44-76(4)66(72)74-64-58(26-18-28-60(64)72)70(40-46-78(6)88(85,86)54-37-33-50(2)34-38-54)56-24-14-16-30-62(56)80(68(70)82)48-52-21-11-8-12-22-52/h7-40,45-46,65-66,73-74H,41-44,47-48H2,1-6H3/b45-39+,46-40+/t65-,66+,69-,70-,71?,72?/m1/s1
InChIKeyHKOJTDKXVIUXFX-DLCPYPCISA-N
MW1207.54 g/mol
LogP10.99
Rot. Bonds15

About N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide

N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 134933602) has the molecular formula C72H70N8O6S2 and a molecular weight of 1207.54 g/mol. Its IUPAC name is N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID134933602
Molecular FormulaC72H70N8O6S2
Molecular Weight1207.54 g/mol
Exact Mass1206.49
IUPAC NameN-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)/C=C/[C@@]2(c3cccc4c3N[C@@H]3N(C)CCC43C34CCN(C)[C@@H]3Nc3c4cccc3[C@]3(/C=C/N(C)S(=O)(=O)c4ccc(C)cc4)C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C72H70N8O6S2/c1-49-31-35-53(36-32-49)87(83,84)77(5)45-39-69(55-23-13-15-29-61(55)79(67(69)81)47-51-19-9-7-10-20-51)57-25-17-27-59-63(57)73-65-71(59,41-43-75(65)3)72-42-44-76(4)66(72)74-64-58(26-18-28-60(64)72)70(40-46-78(6)88(85,86)54-37-33-50(2)34-38-54)56-24-14-16-30-62(56)80(68(70)82)48-52-21-11-8-12-22-52/h7-40,45-46,65-66,73-74H,41-44,47-48H2,1-6H3/b45-39+,46-40+/t65-,66+,69-,70-,71?,72?/m1/s1
InChIKeyHKOJTDKXVIUXFX-DLCPYPCISA-N
XLogP10.99
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.54
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 23640943
CID 23640943
CID 16154557
CID 16154557
CID 24808792
CID 24808792
CID 129011112
CID 129011112
CID 129011114
CID 129011114
CID 129011121
CID 129011121
CID 129011127
CID 129011127
CID 129011130
CID 129011130
CID 129011144
CID 129011144
CID 135003142
CID 135003142
CID 135003143
CID 135003143
CID 172021876
CID 172021876

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide (CID 134933602) is N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)/C=C/[C@@]2(c3cccc4c3N[C@@H]3N(C)CCC43C34CCN(C)[C@@H]3Nc3c4cccc3[C@]3(/C=C/N(C)S(=O)(=O)c4ccc(C)cc4)C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HKOJTDKXVIUXFX-DLCPYPCISA-N. The full InChI is InChI=1S/C72H70N8O6S2/c1-49-31-35-53(36-32-49)87(83,84)77(5)45-39-69(55-23-13-15-29-61(55)79(67(69)81)47-51-19-9-7-10-20-51)57-25-17-27-59-63(57)73-65-71(59,41-43-75(65)3)72-42-44-76(4)66(72)74-64-58(26-18-28-60(64)72)70(40-46-78(6)88(85,86)54-37-33-50(2)34-38-54)56-24-14-16-30-62(56)80(68(70)82)48-52-21-11-8-12-22-52/h7-40,45-46,65-66,73-74H,41-44,47-48H2,1-6H3/b45-39+,46-40+/t65-,66+,69-,70-,71?,72?/m1/s1.
What are the key properties of N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide?
N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 1207.54 g/mol, XLogP of 10.99, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(3S)-3-[(3aR)-8b-[(3aS)-5-[(3S)-1-benzyl-3-[(E)-2-[methyl-(4-methylphenyl)sulfonylamino]ethenyl]-2-oxoindol-3-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-5-yl]-1-benzyl-2-oxoindol-3-yl]ethenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 134933602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).