2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid

C80H104Cl6N10O19S4 — CID 157346464

About 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid

2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid (PubChem CID 157346464) has the molecular formula C80H104Cl6N10O19S4 and a molecular weight of 1850.75 g/mol. Its IUPAC name is 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid
• PubChem CID: 157346464
• Molecular Formula: C80H104Cl6N10O19S4
• Molecular Weight: 1850.75 g/mol
• Exact Mass: 1846.45
• IUPAC Name: 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCCC(=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)NC(=O)NCCS(=O)(=O)O)c2)C1
• InChI: InChI=1S/C80H104Cl6N10O19S4/c1-94-49-68(65-43-58(81)46-74(84)71(65)52-94)55-8-4-12-62(40-55)117(104,105)90-23-30-113-34-33-110-27-7-11-61(97)15-18-80(93-79(100)89-26-39-116(101,102)103,19-16-77(98)87-21-28-111-35-37-114-31-24-91-118(106,107)63-13-5-9-56(41-63)69-50-95(2)53-72-66(69)44-59(82)47-75(72)85)20-17-78(99)88-22-29-112-36-38-115-32-25-92-119(108,109)64-14-6-10-57(42-64)70-51-96(3)54-73-67(70)45-60(83)48-76(73)86/h4-6,8-10,12-14,40-48,68-70,90-92H,7,11,15-39,49-54H2,1-3H3,(H,87,98)(H,88,99)(H2,89,93,100)(H,101,102,103)/t68-,69-,70-/m0/s1
• InChIKey: BHAKBJNJIDPTTA-BQGKCZGUSA-N
• XLogP: 9.52
• TPSA: 374.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.75
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid?

The IUPAC name of 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid (CID 157346464) is 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCCC(=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)NC(=O)NCCS(=O)(=O)O)c2)C1.

What is the InChIKey of 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid?

The InChIKey is BHAKBJNJIDPTTA-BQGKCZGUSA-N. The full InChI is InChI=1S/C80H104Cl6N10O19S4/c1-94-49-68(65-43-58(81)46-74(84)71(65)52-94)55-8-4-12-62(40-55)117(104,105)90-23-30-113-34-33-110-27-7-11-61(97)15-18-80(93-79(100)89-26-39-116(101,102)103,19-16-77(98)87-21-28-111-35-37-114-31-24-91-118(106,107)63-13-5-9-56(41-63)69-50-95(2)53-72-66(69)44-59(82)47-75(72)85)20-17-78(99)88-22-29-112-36-38-115-32-25-92-119(108,109)64-14-6-10-57(42-64)70-51-96(3)54-73-67(70)45-60(83)48-76(73)86/h4-6,8-10,12-14,40-48,68-70,90-92H,7,11,15-39,49-54H2,1-3H3,(H,87,98)(H,88,99)(H2,89,93,100)(H,101,102,103)/t68-,69-,70-/m0/s1.

What are the key properties of 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid?

2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid has a molecular weight of 1850.75 g/mol, XLogP of 9.52, 50 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxodecan-4-yl]carbamoylamino]ethanesulfonic acid is sourced from PubChem (CID 157346464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).