4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide

C83H113Cl6N11O15S3 — CID 152855637

About 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide

4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide (PubChem CID 152855637) has the molecular formula C83H113Cl6N11O15S3 and a molecular weight of 1813.80 g/mol. Its IUPAC name is 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide
• PubChem CID: 152855637
• Molecular Formula: C83H113Cl6N11O15S3
• Molecular Weight: 1813.80 g/mol
• Exact Mass: 1809.57
• IUPAC Name: 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCCC(=O)N(C)CCCN(CCCN(C)C(=O)CCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCN(C)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
• InChI: InChI=1S/C83H113Cl6N11O15S3/c1-94-54-72(69-48-63(84)51-78(87)75(69)57-94)60-15-7-18-66(45-60)116(104,105)91-24-36-113-41-39-110-33-10-21-81(101)97(4)27-12-30-100(31-13-28-98(5)82(102)22-11-34-111-40-42-114-37-25-92-117(106,107)67-19-8-16-61(46-67)73-55-95(2)58-76-70(73)49-64(85)52-79(76)88)32-14-29-99(6)83(103)90-23-35-112-43-44-115-38-26-93-118(108,109)68-20-9-17-62(47-68)74-56-96(3)59-77-71(74)50-65(86)53-80(77)89/h7-9,15-20,45-53,72-74,91-93H,10-14,21-44,54-59H2,1-6H3,(H,90,103)/t72-,73-,74-/m0/s1
• InChIKey: TWICMNYJIUGFCK-GSWCZOIBSA-N
• XLogP: 11.26
• TPSA: 279.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 50
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.80
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide?

The IUPAC name of 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide (CID 152855637) is 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide.

What is the SMILES notation for 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide?

The canonical SMILES for 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCCC(=O)N(C)CCCN(CCCN(C)C(=O)CCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCN(C)C(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.

What is the InChIKey of 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide?

The InChIKey is TWICMNYJIUGFCK-GSWCZOIBSA-N. The full InChI is InChI=1S/C83H113Cl6N11O15S3/c1-94-54-72(69-48-63(84)51-78(87)75(69)57-94)60-15-7-18-66(45-60)116(104,105)91-24-36-113-41-39-110-33-10-21-81(101)97(4)27-12-30-100(31-13-28-98(5)82(102)22-11-34-111-40-42-114-37-25-92-117(106,107)67-19-8-16-61(46-67)73-55-95(2)58-76-70(73)49-64(85)52-79(76)88)32-14-29-99(6)83(103)90-23-35-112-43-44-115-38-26-93-118(108,109)68-20-9-17-62(47-68)74-56-96(3)59-77-71(74)50-65(86)53-80(77)89/h7-9,15-20,45-53,72-74,91-93H,10-14,21-44,54-59H2,1-6H3,(H,90,103)/t72-,73-,74-/m0/s1.

What are the key properties of 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide?

4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide has a molecular weight of 1813.80 g/mol, XLogP of 11.26, 50 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-N-[3-[3-[4-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]butanoyl-methylamino]propyl-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl-methylamino]propyl]amino]propyl]-N-methylbutanamide is sourced from PubChem (CID 152855637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).