1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C50H66Cl2N6O12S2 — CID 166967749

About 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 166967749) has the molecular formula C50H66Cl2N6O12S2 and a molecular weight of 1078.15 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 166967749
• Molecular Formula: C50H66Cl2N6O12S2
• Molecular Weight: 1078.15 g/mol
• Exact Mass: 1076.36
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3CCc4c(C)cc(Cl)cc43)cc2)cc1
• InChI: InChI=1S/C50H66Cl2N6O12S2/c1-35-31-37(51)33-45-43(35)13-15-47(45)69-39-5-9-41(10-6-39)71(61,62)57-21-25-67-29-27-65-23-19-55-49(59)53-17-3-4-18-54-50(60)56-20-24-66-28-30-68-26-22-58-72(63,64)42-11-7-40(8-12-42)70-48-16-14-44-36(2)32-38(52)34-46(44)48/h5-12,31-34,47-48,57-58H,3-4,13-30H2,1-2H3,(H2,53,55,59)(H2,54,56,60)/t47-,48-/m1/s1
• InChIKey: HWHIMEWABZZERG-URZIEALYSA-N
• XLogP: 6.44
• TPSA: 229.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.15
LogP ≤ 5	6.44
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-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 166967749) is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3CCc4c(C)cc(Cl)cc43)cc2)cc1.

What is the InChIKey of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is HWHIMEWABZZERG-URZIEALYSA-N. The full InChI is InChI=1S/C50H66Cl2N6O12S2/c1-35-31-37(51)33-45-43(35)13-15-47(45)69-39-5-9-41(10-6-39)71(61,62)57-21-25-67-29-27-65-23-19-55-49(59)53-17-3-4-18-54-50(60)56-20-24-66-28-30-68-26-22-58-72(63,64)42-11-7-40(8-12-42)70-48-16-14-44-36(2)32-38(52)34-46(44)48/h5-12,31-34,47-48,57-58H,3-4,13-30H2,1-2H3,(H2,53,55,59)(H2,54,56,60)/t47-,48-/m1/s1.

What are the key properties of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1078.15 g/mol, XLogP of 6.44, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 166967749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).