N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide

C85H143N3O8S2 — CID 132574418

IUPACN-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide
SMILESCC(C)CCC[C@H](C)CCOc1cc(C(=O)NCCSc2ccc(C#N)cc2SCCNC(=O)c2cc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c2)cc(OCC[C@@H](C)CCCC(C)C)c1OCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C85H143N3O8S2/c1-61(2)25-19-31-67(13)39-47-91-76-56-74(57-77(92-48-40-68(14)32-20-26-62(3)4)82(76)95-51-43-71(17)35-23-29-65(9)10)84(89)87-45-53-97-80-38-37-73(60-86)55-81(80)98-54-46-88-85(90)75-58-78(93-49-41-69(15)33-21-27-63(5)6)83(96-52-44-72(18)36-24-30-66(11)12)79(59-75)94-50-42-70(16)34-22-28-64(7)8/h37-38,55-59,61-72H,19-36,39-54H2,1-18H3,(H,87,89)(H,88,90)/t67-,68-,69-,70-,71-,72-/m0/s1
InChIKeyMCABREPRSGPRHH-FRXWUNLDSA-N
MW1399.23 g/mol
LogP23.99
Rot. Bonds58

About N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide

N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide (PubChem CID 132574418) has the molecular formula C85H143N3O8S2 and a molecular weight of 1399.23 g/mol. Its IUPAC name is N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide.

Molecular Properties

Compound NameN-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide
PubChem CID132574418
Molecular FormulaC85H143N3O8S2
Molecular Weight1399.23 g/mol
Exact Mass1398.03
IUPAC NameN-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide
SMILESCC(C)CCC[C@H](C)CCOc1cc(C(=O)NCCSc2ccc(C#N)cc2SCCNC(=O)c2cc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c2)cc(OCC[C@@H](C)CCCC(C)C)c1OCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C85H143N3O8S2/c1-61(2)25-19-31-67(13)39-47-91-76-56-74(57-77(92-48-40-68(14)32-20-26-62(3)4)82(76)95-51-43-71(17)35-23-29-65(9)10)84(89)87-45-53-97-80-38-37-73(60-86)55-81(80)98-54-46-88-85(90)75-58-78(93-49-41-69(15)33-21-27-63(5)6)83(96-52-44-72(18)36-24-30-66(11)12)79(59-75)94-50-42-70(16)34-22-28-64(7)8/h37-38,55-59,61-72H,19-36,39-54H2,1-18H3,(H,87,89)(H,88,90)/t67-,68-,69-,70-,71-,72-/m0/s1
InChIKeyMCABREPRSGPRHH-FRXWUNLDSA-N
XLogP23.99
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds58
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.23
LogP ≤ 523.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide 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 N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide?
The IUPAC name of N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide (CID 132574418) is N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide.
What is the SMILES notation for N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide?
The canonical SMILES for N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide is CC(C)CCC[C@H](C)CCOc1cc(C(=O)NCCSc2ccc(C#N)cc2SCCNC(=O)c2cc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c2)cc(OCC[C@@H](C)CCCC(C)C)c1OCC[C@@H](C)CCCC(C)C.
What is the InChIKey of N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide?
The InChIKey is MCABREPRSGPRHH-FRXWUNLDSA-N. The full InChI is InChI=1S/C85H143N3O8S2/c1-61(2)25-19-31-67(13)39-47-91-76-56-74(57-77(92-48-40-68(14)32-20-26-62(3)4)82(76)95-51-43-71(17)35-23-29-65(9)10)84(89)87-45-53-97-80-38-37-73(60-86)55-81(80)98-54-46-88-85(90)75-58-78(93-49-41-69(15)33-21-27-63(5)6)83(96-52-44-72(18)36-24-30-66(11)12)79(59-75)94-50-42-70(16)34-22-28-64(7)8/h37-38,55-59,61-72H,19-36,39-54H2,1-18H3,(H,87,89)(H,88,90)/t67-,68-,69-,70-,71-,72-/m0/s1.
What are the key properties of N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide?
N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide has a molecular weight of 1399.23 g/mol, XLogP of 23.99, 58 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide is sourced from PubChem (CID 132574418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).