2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid

C83H108Cl6N10O19S3 — CID 159784743

About 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid

2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 159784743) has the molecular formula C83H108Cl6N10O19S3 and a molecular weight of 1858.75 g/mol. Its IUPAC name is 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 159784743
• Molecular Formula: C83H108Cl6N10O19S3
• Molecular Weight: 1858.75 g/mol
• Exact Mass: 1854.51
• IUPAC Name: 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCC(CCCC(=O)CCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)COCC(=O)O)c2)C1
• InChI: InChI=1S/C83H108Cl6N10O19S3/c1-97-49-70(67-43-60(84)46-76(87)73(67)52-97)57-10-4-15-64(40-57)119(106,107)39-9-28-113-34-35-114-29-23-92-81(104)90-21-19-83(96-79(101)55-118-56-80(102)103,18-7-13-63(100)14-8-27-112-33-36-116-31-25-94-120(108,109)65-16-5-11-58(41-65)71-50-98(2)53-74-68(71)44-61(85)47-77(74)88)20-22-91-82(105)93-24-30-115-37-38-117-32-26-95-121(110,111)66-17-6-12-59(42-66)72-51-99(3)54-75-69(72)45-62(86)48-78(75)89/h4-6,10-12,15-17,40-48,70-72,94-95H,7-9,13-14,18-39,49-56H2,1-3H3,(H,96,101)(H,102,103)(H2,90,92,104)(H2,91,93,105)/t70-,71-,72-,83?/m0/s1
• InChIKey: NHUQPFCABGNUOD-SHJJJNHPSA-N
• XLogP: 10.41
• TPSA: 366.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.75
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid (CID 159784743) is 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCC(CCCC(=O)CCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)COCC(=O)O)c2)C1.

What is the InChIKey of 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid?

The InChIKey is NHUQPFCABGNUOD-SHJJJNHPSA-N. The full InChI is InChI=1S/C83H108Cl6N10O19S3/c1-97-49-70(67-43-60(84)46-76(87)73(67)52-97)57-10-4-15-64(40-57)119(106,107)39-9-28-113-34-35-114-29-23-92-81(104)90-21-19-83(96-79(101)55-118-56-80(102)103,18-7-13-63(100)14-8-27-112-33-36-116-31-25-94-120(108,109)65-16-5-11-58(41-65)71-50-98(2)53-74-68(71)44-61(85)47-77(74)88)20-22-91-82(105)93-24-30-115-37-38-117-32-26-95-121(110,111)66-17-6-12-59(42-66)72-51-99(3)54-75-69(72)45-62(86)48-78(75)89/h4-6,10-12,15-17,40-48,70-72,94-95H,7-9,13-14,18-39,49-56H2,1-3H3,(H,96,101)(H,102,103)(H2,90,92,104)(H2,91,93,105)/t70-,71-,72-,83?/m0/s1.

What are the key properties of 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid?

2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 1858.75 g/mol, XLogP of 10.41, 52 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethylcarbamoylamino]-3-[2-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethylcarbamoylamino]ethyl]-7-oxodecan-3-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 159784743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).