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

C97H132Cl6N10O19S3 — CID 118452206

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

N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide (PubChem CID 118452206) has the molecular formula C97H132Cl6N10O19S3 and a molecular weight of 2051.09 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide
• PubChem CID: 118452206
• Molecular Formula: C97H132Cl6N10O19S3
• Molecular Weight: 2051.09 g/mol
• Exact Mass: 2046.70
• IUPAC Name: N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide
• SMILES: CCCCCCCCOc1ccc(CNC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1
• InChI: InChI=1S/C97H132Cl6N10O19S3/c1-5-6-7-8-9-10-36-132-78-22-20-71(21-23-78)64-107-97(27-24-94(114)104-30-37-123-43-49-129-52-46-126-40-33-108-133(117,118)79-17-11-14-72(55-79)85-65-111(2)68-88-82(85)58-75(98)61-91(88)101,28-25-95(115)105-31-38-124-44-50-130-53-47-127-41-34-109-134(119,120)80-18-12-15-73(56-80)86-66-112(3)69-89-83(86)59-76(99)62-92(89)102)29-26-96(116)106-32-39-125-45-51-131-54-48-128-42-35-110-135(121,122)81-19-13-16-74(57-81)87-67-113(4)70-90-84(87)60-77(100)63-93(90)103/h11-23,55-63,85-87,107-110H,5-10,24-54,64-70H2,1-4H3,(H,104,114)(H,105,115)(H,106,116)/t85-,86-,87-/m0/s1
• InChIKey: RTAGRIDBZSQJFL-VKUMFADASA-N
• XLogP: 13.68
• TPSA: 339.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 65
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.09
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide (CID 118452206) is N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide.

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

The canonical SMILES for N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide is CCCCCCCCOc1ccc(CNC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)cc1.

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

The InChIKey is RTAGRIDBZSQJFL-VKUMFADASA-N. The full InChI is InChI=1S/C97H132Cl6N10O19S3/c1-5-6-7-8-9-10-36-132-78-22-20-71(21-23-78)64-107-97(27-24-94(114)104-30-37-123-43-49-129-52-46-126-40-33-108-133(117,118)79-17-11-14-72(55-79)85-65-111(2)68-88-82(85)58-75(98)61-91(88)101,28-25-95(115)105-31-38-124-44-50-130-53-47-127-41-34-109-134(119,120)80-18-12-15-73(56-80)86-66-112(3)69-89-83(86)59-76(99)62-92(89)102)29-26-96(116)106-32-39-125-45-51-131-54-48-128-42-35-110-135(121,122)81-19-13-16-74(57-81)87-67-113(4)70-90-84(87)60-77(100)63-93(90)103/h11-23,55-63,85-87,107-110H,5-10,24-54,64-70H2,1-4H3,(H,104,114)(H,105,115)(H,106,116)/t85-,86-,87-/m0/s1.

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

N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide has a molecular weight of 2051.09 g/mol, XLogP of 13.68, 65 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[2-[[3-[(4S)-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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[(4-octoxyphenyl)methylamino]heptanediamide is sourced from PubChem (CID 118452206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).