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-isocyanatoheptanediamide

C77H96Cl6N10O16S3 — CID 123923593

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-isocyanatoheptanediamide

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-isocyanatoheptanediamide (PubChem CID 123923593) has the molecular formula C77H96Cl6N10O16S3 and a molecular weight of 1726.59 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-isocyanatoheptanediamide.

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-isocyanatoheptanediamide
• PubChem CID: 123923593
• Molecular Formula: C77H96Cl6N10O16S3
• Molecular Weight: 1726.59 g/mol
• Exact Mass: 1722.43
• 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-isocyanatoheptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)N=C=O)c2)C1
• InChI: InChI=1S/C77H96Cl6N10O16S3/c1-91-46-65(62-40-56(78)43-71(81)68(62)49-91)53-7-4-10-59(37-53)110(98,99)88-22-28-107-34-31-104-25-19-84-74(95)13-16-77(87-52-94,17-14-75(96)85-20-26-105-32-35-108-29-23-89-111(100,101)60-11-5-8-54(38-60)66-47-92(2)50-69-63(66)41-57(79)44-72(69)82)18-15-76(97)86-21-27-106-33-36-109-30-24-90-112(102,103)61-12-6-9-55(39-61)67-48-93(3)51-70-64(67)42-58(80)45-73(70)83/h4-12,37-45,65-67,88-90H,13-36,46-51H2,1-3H3,(H,84,95)(H,85,96)(H,86,97)
• InChIKey: CGLALOWNUKRVOG-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 320.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.59
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-isocyanatoheptanediamide?

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-isocyanatoheptanediamide (CID 123923593) 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-isocyanatoheptanediamide.

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-isocyanatoheptanediamide?

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-isocyanatoheptanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)N=C=O)c2)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-isocyanatoheptanediamide?

The InChIKey is CGLALOWNUKRVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H96Cl6N10O16S3/c1-91-46-65(62-40-56(78)43-71(81)68(62)49-91)53-7-4-10-59(37-53)110(98,99)88-22-28-107-34-31-104-25-19-84-74(95)13-16-77(87-52-94,17-14-75(96)85-20-26-105-32-35-108-29-23-89-111(100,101)60-11-5-8-54(38-60)66-47-92(2)50-69-63(66)41-57(79)44-72(69)82)18-15-76(97)86-21-27-106-33-36-109-30-24-90-112(102,103)61-12-6-9-55(39-61)67-48-93(3)51-70-64(67)42-58(80)45-73(70)83/h4-12,37-45,65-67,88-90H,13-36,46-51H2,1-3H3,(H,84,95)(H,85,96)(H,86,97).

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-isocyanatoheptanediamide?

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-isocyanatoheptanediamide has a molecular weight of 1726.59 g/mol, XLogP of 9.44, 46 rotatable bonds, 6 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-isocyanatoheptanediamide is sourced from PubChem (CID 123923593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).