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

C95H119Cl7N10O18S3 — CID 123482670

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

4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (PubChem CID 123482670) has the molecular formula C95H119Cl7N10O18S3 and a molecular weight of 2033.42 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

Molecular Properties

• Compound Name: 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
• PubChem CID: 123482670
• Molecular Formula: C95H119Cl7N10O18S3
• Molecular Weight: 2033.42 g/mol
• Exact Mass: 2028.57
• IUPAC Name: 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NCc3ccc(-c4ccc(Cl)cc4)cc3)c2)C1
• InChI: InChI=1S/C95H119Cl7N10O18S3/c1-110-61-83(80-54-74(97)57-89(100)86(80)64-110)70-7-4-10-77(51-70)131(116,117)107-30-36-125-42-48-128-45-39-122-33-27-103-92(113)21-24-95(106-60-67-13-15-68(16-14-67)69-17-19-73(96)20-18-69,25-22-93(114)104-28-34-123-40-46-129-49-43-126-37-31-108-132(118,119)78-11-5-8-71(52-78)84-62-111(2)65-87-81(84)55-75(98)58-90(87)101)26-23-94(115)105-29-35-124-41-47-130-50-44-127-38-32-109-133(120,121)79-12-6-9-72(53-79)85-63-112(3)66-88-82(85)56-76(99)59-91(88)102/h4-20,51-59,83-85,106-109H,21-50,60-66H2,1-3H3,(H,103,113)(H,104,114)(H,105,115)
• InChIKey: FHVQDQLSYHSUKS-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 330.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 58
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.42
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (CID 123482670) is 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

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

The canonical SMILES for 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NCc3ccc(-c4ccc(Cl)cc4)cc3)c2)C1.

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

The InChIKey is FHVQDQLSYHSUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H119Cl7N10O18S3/c1-110-61-83(80-54-74(97)57-89(100)86(80)64-110)70-7-4-10-77(51-70)131(116,117)107-30-36-125-42-48-128-45-39-122-33-27-103-92(113)21-24-95(106-60-67-13-15-68(16-14-67)69-17-19-73(96)20-18-69,25-22-93(114)104-28-34-123-40-46-129-49-43-126-37-31-108-132(118,119)78-11-5-8-71(52-78)84-62-111(2)65-87-81(84)55-75(98)58-90(87)101)26-23-94(115)105-29-35-124-41-47-130-50-44-127-38-32-109-133(120,121)79-12-6-9-72(53-79)85-63-112(3)66-88-82(85)56-76(99)59-91(88)102/h4-20,51-59,83-85,106-109H,21-50,60-66H2,1-3H3,(H,103,113)(H,104,114)(H,105,115).

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

4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide has a molecular weight of 2033.42 g/mol, XLogP of 13.26, 58 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-chlorophenyl)phenyl]methylamino]-N,N'-bis[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is sourced from PubChem (CID 123482670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).