3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea

C83H113Cl6N11O15S3 — CID 158801637

About 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea

3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea (PubChem CID 158801637) has the molecular formula C83H113Cl6N11O15S3 and a molecular weight of 1813.80 g/mol. Its IUPAC name is 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea
• PubChem CID: 158801637
• Molecular Formula: C83H113Cl6N11O15S3
• Molecular Weight: 1813.80 g/mol
• Exact Mass: 1809.57
• IUPAC Name: 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCN(C)C(=O)NCCCN(CCCNC(=O)N(C)CCOCCOCCCS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5cc(Cl)cc(Cl)c54)c3)c2)C1
• InChI: InChI=1S/C83H113Cl6N11O15S3/c1-94-54-63-45-64(84)53-79(89)80(63)74(57-94)62-17-9-20-69(48-62)118(108,109)93-24-33-112-39-42-115-36-30-99(6)83(103)92-23-12-27-100(25-10-21-90-81(101)97(4)28-34-113-40-37-110-31-13-43-116(104,105)67-18-7-15-60(46-67)72-55-95(2)58-75-70(72)49-65(85)51-77(75)87)26-11-22-91-82(102)98(5)29-35-114-41-38-111-32-14-44-117(106,107)68-19-8-16-61(47-68)73-56-96(3)59-76-71(73)50-66(86)52-78(76)88/h7-9,15-20,45-53,72-74,93H,10-14,21-44,54-59H2,1-6H3,(H,90,101)(H,91,102)(H,92,103)/t72-,73-,74-/m0/s1
• InChIKey: ITOGNUVRJVVXDJ-GSWCZOIBSA-N
• XLogP: 11.84
• TPSA: 279.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.80
LogP ≤ 5	11.84
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 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea?

The IUPAC name of 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea (CID 158801637) is 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea.

What is the SMILES notation for 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea?

The canonical SMILES for 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCN(C)C(=O)NCCCN(CCCNC(=O)N(C)CCOCCOCCCS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5cc(Cl)cc(Cl)c54)c3)c2)C1.

What is the InChIKey of 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea?

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

What are the key properties of 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea?

3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea has a molecular weight of 1813.80 g/mol, XLogP of 11.84, 48 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[bis[3-[[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl-methylcarbamoyl]amino]propyl]amino]propyl]-1-[2-[2-[2-[[3-[(4S)-5,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-1-methylurea is sourced from PubChem (CID 158801637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).