N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide

C80H105Cl6N11O16S3 — CID 123192061

About N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide

N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide (PubChem CID 123192061) has the molecular formula C80H105Cl6N11O16S3 and a molecular weight of 1785.70 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide
• PubChem CID: 123192061
• Molecular Formula: C80H105Cl6N11O16S3
• Molecular Weight: 1785.70 g/mol
• Exact Mass: 1781.50
• IUPAC Name: N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide
• SMILES: CN(C)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C80H105Cl6N11O16S3/c1-94(2)54-79(101)93-80(18-15-76(98)87-21-27-108-33-36-111-30-24-90-114(102,103)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(81)45-73(70)84,19-16-77(99)88-22-28-109-34-37-112-31-25-91-115(104,105)62-13-7-10-56(40-62)68-49-96(4)52-71-65(68)43-59(82)46-74(71)85)20-17-78(100)89-23-29-110-35-38-113-32-26-92-116(106,107)63-14-8-11-57(41-63)69-50-97(5)53-72-66(69)44-60(83)47-75(72)86/h6-14,39-47,67-69,90-92H,15-38,48-54H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,93,101)
• InChIKey: FCLKQSMQXSDJME-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 323.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.70
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide (CID 123192061) is N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide is CN(C)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide?

The InChIKey is FCLKQSMQXSDJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H105Cl6N11O16S3/c1-94(2)54-79(101)93-80(18-15-76(98)87-21-27-108-33-36-111-30-24-90-114(102,103)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(81)45-73(70)84,19-16-77(99)88-22-28-109-34-37-112-31-25-91-115(104,105)62-13-7-10-56(40-62)68-49-96(4)52-71-65(68)43-59(82)46-74(71)85)20-17-78(100)89-23-29-110-35-38-113-32-26-92-116(106,107)63-14-8-11-57(41-63)69-50-97(5)53-72-66(69)44-60(83)47-75(72)86/h6-14,39-47,67-69,90-92H,15-38,48-54H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,93,101).

What are the key properties of N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide?

N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide has a molecular weight of 1785.70 g/mol, XLogP of 8.78, 48 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-(dimethylamino)acetyl]amino]heptanediamide is sourced from PubChem (CID 123192061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).