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

C77H100Cl6N10O17S4 — CID 73438147

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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide (PubChem CID 73438147) has the molecular formula C77H100Cl6N10O17S4 and a molecular weight of 1778.69 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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide
• PubChem CID: 73438147
• Molecular Formula: C77H100Cl6N10O17S4
• Molecular Weight: 1778.69 g/mol
• Exact Mass: 1774.43
• 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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NS(C)(=O)=O)c2)C1
• InChI: InChI=1S/C77H100Cl6N10O17S4/c1-91-47-65(62-41-56(78)44-71(81)68(62)50-91)53-8-5-11-59(38-53)112(99,100)87-23-29-108-35-32-105-26-20-84-74(94)14-17-77(90-111(4,97)98,18-15-75(95)85-21-27-106-33-36-109-30-24-88-113(101,102)60-12-6-9-54(39-60)66-48-92(2)51-69-63(66)42-57(79)45-72(69)82)19-16-76(96)86-22-28-107-34-37-110-31-25-89-114(103,104)61-13-7-10-55(40-61)67-49-93(3)52-70-64(67)43-58(80)46-73(70)83/h5-13,38-46,65-67,87-90H,14-37,47-52H2,1-4H3,(H,84,94)(H,85,95)(H,86,96)/t65-,66-,67-/m0/s1
• InChIKey: NEMQGAWJHVQTSR-HAVWHVHFSA-N
• XLogP: 8.65
• TPSA: 337.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.69
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	7
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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide (CID 73438147) 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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NS(C)(=O)=O)c2)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide?

The InChIKey is NEMQGAWJHVQTSR-HAVWHVHFSA-N. The full InChI is InChI=1S/C77H100Cl6N10O17S4/c1-91-47-65(62-41-56(78)44-71(81)68(62)50-91)53-8-5-11-59(38-53)112(99,100)87-23-29-108-35-32-105-26-20-84-74(94)14-17-77(90-111(4,97)98,18-15-75(95)85-21-27-106-33-36-109-30-24-88-113(101,102)60-12-6-9-54(39-60)66-48-92(2)51-69-63(66)42-57(79)45-72(69)82)19-16-76(96)86-22-28-107-34-37-110-31-25-89-114(103,104)61-13-7-10-55(40-61)67-49-93(3)52-70-64(67)43-58(80)46-73(70)83/h5-13,38-46,65-67,87-90H,14-37,47-52H2,1-4H3,(H,84,94)(H,85,95)(H,86,96)/t65-,66-,67-/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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide has a molecular weight of 1778.69 g/mol, XLogP of 8.65, 47 rotatable bonds, 7 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-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-(methanesulfonamido)heptanediamide is sourced from PubChem (CID 73438147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).