5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid

C83H106Cl6N8O18S3 — CID 152871480

About 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid

5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid (PubChem CID 152871480) has the molecular formula C83H106Cl6N8O18S3 and a molecular weight of 1812.72 g/mol. Its IUPAC name is 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid
• PubChem CID: 152871480
• Molecular Formula: C83H106Cl6N8O18S3
• Molecular Weight: 1812.72 g/mol
• Exact Mass: 1808.49
• IUPAC Name: 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCNS(=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)CCCC(=O)O)c2)C1
• InChI: InChI=1S/C83H106Cl6N8O18S3/c1-95-51-70(67-45-60(84)48-76(87)73(67)54-95)57-10-4-14-64(42-57)116(104,105)41-9-30-111-36-37-112-31-25-90-79(99)20-23-83(94-81(101)17-7-18-82(102)103,22-19-63(98)13-8-29-110-35-38-114-33-27-92-117(106,107)65-15-5-11-58(43-65)71-52-96(2)55-74-68(71)46-61(85)49-77(74)88)24-21-80(100)91-26-32-113-39-40-115-34-28-93-118(108,109)66-16-6-12-59(44-66)72-53-97(3)56-75-69(72)47-62(86)50-78(75)89/h4-6,10-12,14-16,42-50,70-72,92-93H,7-9,13,17-41,51-56H2,1-3H3,(H,90,99)(H,91,100)(H,94,101)(H,102,103)/t70-,71-,72-,83?/m0/s1
• InChIKey: TZMMOGAKKXYFGG-SHJJJNHPSA-N
• XLogP: 11.59
• TPSA: 333.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.72
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	6
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 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid (CID 152871480) is 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)CCC(CCC(=O)CCCOCCOCCNS(=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)CCCC(=O)O)c2)C1.

What is the InChIKey of 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid?

The InChIKey is TZMMOGAKKXYFGG-SHJJJNHPSA-N. The full InChI is InChI=1S/C83H106Cl6N8O18S3/c1-95-51-70(67-45-60(84)48-76(87)73(67)54-95)57-10-4-14-64(42-57)116(104,105)41-9-30-111-36-37-112-31-25-90-79(99)20-23-83(94-81(101)17-7-18-82(102)103,22-19-63(98)13-8-29-110-35-38-114-33-27-92-117(106,107)65-15-5-11-58(43-65)71-52-96(2)55-74-68(71)46-61(85)49-77(74)88)24-21-80(100)91-26-32-113-39-40-115-34-28-93-118(108,109)66-16-6-12-59(44-66)72-53-97(3)56-75-69(72)47-62(86)50-78(75)89/h4-6,10-12,14-16,42-50,70-72,92-93H,7-9,13,17-41,51-56H2,1-3H3,(H,90,99)(H,91,100)(H,94,101)(H,102,103)/t70-,71-,72-,83?/m0/s1.

What are the key properties of 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid?

5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid has a molecular weight of 1812.72 g/mol, XLogP of 11.59, 51 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[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-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxodecan-4-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 152871480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).