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

C82H107Cl6N9O16S3 — CID 158033063

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

N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide (PubChem CID 158033063) has the molecular formula C82H107Cl6N9O16S3 and a molecular weight of 1783.72 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide
• PubChem CID: 158033063
• Molecular Formula: C82H107Cl6N9O16S3
• Molecular Weight: 1783.72 g/mol
• Exact Mass: 1779.51
• IUPAC Name: N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide
• SMILES: CN(C)CC(=O)CC(CCC(=O)CCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C82H107Cl6N9O16S3/c1-94(2)50-64(99)49-82(20-17-63(98)13-9-28-108-34-35-111-31-25-91-114(102,103)65-14-6-10-57(40-65)71-51-95(3)54-74-68(71)43-60(83)46-77(74)86,21-18-80(100)89-23-29-109-36-38-112-32-26-92-115(104,105)66-15-7-11-58(41-66)72-52-96(4)55-75-69(72)44-61(84)47-78(75)87)22-19-81(101)90-24-30-110-37-39-113-33-27-93-116(106,107)67-16-8-12-59(42-67)73-53-97(5)56-76-70(73)45-62(85)48-79(76)88/h6-8,10-12,14-16,40-48,71-73,91-93H,9,13,17-39,49-56H2,1-5H3,(H,89,100)(H,90,101)/t71-,72-,73-/m0/s1
• InChIKey: FHKLOVUNEUMLNO-URWTUNTLSA-N
• XLogP: 11.10
• TPSA: 299.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.72
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide (CID 158033063) is N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide.

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

The canonical SMILES for N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide is CN(C)CC(=O)CC(CCC(=O)CCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

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

The InChIKey is FHKLOVUNEUMLNO-URWTUNTLSA-N. The full InChI is InChI=1S/C82H107Cl6N9O16S3/c1-94(2)50-64(99)49-82(20-17-63(98)13-9-28-108-34-35-111-31-25-91-114(102,103)65-14-6-10-57(40-65)71-51-95(3)54-74-68(71)43-60(83)46-77(74)86,21-18-80(100)89-23-29-109-36-38-112-32-26-92-115(104,105)66-15-7-11-58(41-66)72-52-96(4)55-75-69(72)44-61(84)47-78(75)87)22-19-81(101)90-24-30-110-37-39-113-33-27-93-116(106,107)67-16-8-12-59(42-67)73-53-97(5)56-76-70(73)45-62(85)48-79(76)88/h6-8,10-12,14-16,40-48,71-73,91-93H,9,13,17-39,49-56H2,1-5H3,(H,89,100)(H,90,101)/t71-,72-,73-/m0/s1.

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

N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide has a molecular weight of 1783.72 g/mol, XLogP of 11.10, 50 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[6-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-3-oxohexyl]-4-[3-(dimethylamino)-2-oxopropyl]heptanediamide is sourced from PubChem (CID 158033063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).