1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

C56H76Cl4N10O8S2 — CID 153407281

About 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 153407281) has the molecular formula C56H76Cl4N10O8S2 and a molecular weight of 1223.23 g/mol. Its IUPAC name is 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 153407281
• Molecular Formula: C56H76Cl4N10O8S2
• Molecular Weight: 1223.23 g/mol
• Exact Mass: 1220.40
• IUPAC Name: 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: Cc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1S(=O)(=O)N[C@H]1CCN(CCOCCNC(=O)NCCCCNC(=O)NCCOCCN2CC[C@H](NS(=O)(=O)c3cc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)ccc3C)C2)C1
• InChI: InChI=1S/C56H76Cl4N10O8S2/c1-37-7-9-39(47-33-67(3)35-49-45(47)27-41(57)29-51(49)59)25-53(37)79(73,74)65-43-11-17-69(31-43)19-23-77-21-15-63-55(71)61-13-5-6-14-62-56(72)64-16-22-78-24-20-70-18-12-44(32-70)66-80(75,76)54-26-40(10-8-38(54)2)48-34-68(4)36-50-46(48)28-42(58)30-52(50)60/h7-10,25-30,43-44,47-48,65-66H,5-6,11-24,31-36H2,1-4H3,(H2,61,63,71)(H2,62,64,72)/t43-,44-,47?,48?/m0/s1
• InChIKey: NXVHXLOKPDMAMQ-OYVXWBFTSA-N
• XLogP: 6.89
• TPSA: 206.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.23
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (CID 153407281) is 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is Cc1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1S(=O)(=O)N[C@H]1CCN(CCOCCNC(=O)NCCCCNC(=O)NCCOCCN2CC[C@H](NS(=O)(=O)c3cc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)ccc3C)C2)C1.

What is the InChIKey of 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is NXVHXLOKPDMAMQ-OYVXWBFTSA-N. The full InChI is InChI=1S/C56H76Cl4N10O8S2/c1-37-7-9-39(47-33-67(3)35-49-45(47)27-41(57)29-51(49)59)25-53(37)79(73,74)65-43-11-17-69(31-43)19-23-77-21-15-63-55(71)61-13-5-6-14-62-56(72)64-16-22-78-24-20-70-18-12-44(32-70)66-80(75,76)54-26-40(10-8-38(54)2)48-34-68(4)36-50-46(48)28-42(58)30-52(50)60/h7-10,25-30,43-44,47-48,65-66H,5-6,11-24,31-36H2,1-4H3,(H2,61,63,71)(H2,62,64,72)/t43-,44-,47?,48?/m0/s1.

What are the key properties of 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1223.23 g/mol, XLogP of 6.89, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 153407281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).