4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide

C80H107Cl5N10O15S3 — CID 159772030

About 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide

4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide (PubChem CID 159772030) has the molecular formula C80H107Cl5N10O15S3 and a molecular weight of 1722.26 g/mol. Its IUPAC name is 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide
• PubChem CID: 159772030
• Molecular Formula: C80H107Cl5N10O15S3
• Molecular Weight: 1722.26 g/mol
• Exact Mass: 1718.55
• IUPAC Name: 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide
• SMILES: Cc1cc(Cl)c2c(c1)[C@H](c1cccc(S(=O)(=O)NCCOCCOCCN(C)C(=O)CCC(N)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c1)CN(C)C2
• InChI: InChI=1S/C80H107Cl5N10O15S3/c1-56-41-65-68(50-90(2)53-71(65)74(83)42-56)57-11-8-14-62(43-57)111(99,100)87-23-29-105-35-38-108-32-26-93(5)77(96)17-20-80(86,21-18-78(97)94(6)27-33-109-39-36-106-30-24-88-112(101,102)63-15-9-12-58(44-63)69-51-91(3)54-72-66(69)46-60(81)48-75(72)84)22-19-79(98)95(7)28-34-110-40-37-107-31-25-89-113(103,104)64-16-10-13-59(45-64)70-52-92(4)55-73-67(70)47-61(82)49-76(73)85/h8-16,41-49,68-70,87-89H,17-40,50-55,86H2,1-7H3/t68-,69-,70-/m0/s1
• InChIKey: FLMNZOAOQYALPD-BQGKCZGUSA-N
• XLogP: 9.74
• TPSA: 290.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.26
LogP ≤ 5	9.74
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-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide?

The IUPAC name of 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide (CID 159772030) is 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide.

What is the SMILES notation for 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide?

The canonical SMILES for 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide is Cc1cc(Cl)c2c(c1)[C@H](c1cccc(S(=O)(=O)NCCOCCOCCN(C)C(=O)CCC(N)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c1)CN(C)C2.

What is the InChIKey of 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide?

The InChIKey is FLMNZOAOQYALPD-BQGKCZGUSA-N. The full InChI is InChI=1S/C80H107Cl5N10O15S3/c1-56-41-65-68(50-90(2)53-71(65)74(83)42-56)57-11-8-14-62(43-57)111(99,100)87-23-29-105-35-38-108-32-26-93(5)77(96)17-20-80(86,21-18-78(97)94(6)27-33-109-39-36-106-30-24-88-112(101,102)63-15-9-12-58(44-63)69-51-91(3)54-72-66(69)46-60(81)48-75(72)84)22-19-79(98)95(7)28-34-110-40-37-107-31-25-89-113(103,104)64-16-10-13-59(45-64)70-52-92(4)55-73-67(70)47-61(82)49-76(73)85/h8-16,41-49,68-70,87-89H,17-40,50-55,86H2,1-7H3/t68-,69-,70-/m0/s1.

What are the key properties of 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide?

4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide has a molecular weight of 1722.26 g/mol, XLogP of 9.74, 45 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[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]ethyl-methylamino]-3-oxopropyl]-N,N'-dimethylheptanediamide is sourced from PubChem (CID 159772030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).