1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C57H79Cl4N7O8S — CID 155726950

About 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 155726950) has the molecular formula C57H79Cl4N7O8S and a molecular weight of 1164.18 g/mol. Its IUPAC name is 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 155726950
• Molecular Formula: C57H79Cl4N7O8S
• Molecular Weight: 1164.18 g/mol
• Exact Mass: 1161.45
• IUPAC Name: 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CCc1c(Cl)cc(Cl)cc1C(CC(C)CC)c1cccc(CC(=O)CNCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c1
• InChI: InChI=1S/C57H79Cl4N7O8S/c1-5-40(3)29-49(50-33-44(58)35-54(60)48(50)6-2)42-12-9-11-41(30-42)31-46(69)37-62-17-21-73-25-26-74-22-18-65-56(70)63-15-7-8-16-64-57(71)66-19-23-75-27-28-76-24-20-67-77(72)47-14-10-13-43(32-47)52-38-68(4)39-53-51(52)34-45(59)36-55(53)61/h9-14,30,32-36,40,49,52,62,67H,5-8,15-29,31,37-39H2,1-4H3,(H2,63,65,70)(H2,64,66,71)/t40?,49?,52-,77?/m0/s1
• InChIKey: FMXYBFRREMBSEG-HDXVXBLDSA-N
• XLogP: 9.47
• TPSA: 180.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.18
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 155726950) is 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CCc1c(Cl)cc(Cl)cc1C(CC(C)CC)c1cccc(CC(=O)CNCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c1.

What is the InChIKey of 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is FMXYBFRREMBSEG-HDXVXBLDSA-N. The full InChI is InChI=1S/C57H79Cl4N7O8S/c1-5-40(3)29-49(50-33-44(58)35-54(60)48(50)6-2)42-12-9-11-41(30-42)31-46(69)37-62-17-21-73-25-26-74-22-18-65-56(70)63-15-7-8-16-64-57(71)66-19-23-75-27-28-76-24-20-67-77(72)47-14-10-13-43(32-47)52-38-68(4)39-53-51(52)34-45(59)36-55(53)61/h9-14,30,32-36,40,49,52,62,67H,5-8,15-29,31,37-39H2,1-4H3,(H2,63,65,70)(H2,64,66,71)/t40?,49?,52-,77?/m0/s1.

What are the key properties of 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1164.18 g/mol, XLogP of 9.47, 36 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[3-[3-[1-(3,5-dichloro-2-ethylphenyl)-3-methylpentyl]phenyl]-2-oxopropyl]amino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfinylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 155726950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).