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

C52H70Cl2N6O14S2 — CID 166967774

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

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 166967774) has the molecular formula C52H70Cl2N6O14S2 and a molecular weight of 1138.20 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 166967774
• Molecular Formula: C52H70Cl2N6O14S2
• Molecular Weight: 1138.20 g/mol
• Exact Mass: 1136.38
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: COc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3CCc4c(OC)cc(Cl)cc43)c(C)c2)cc1C
• InChI: InChI=1S/C52H70Cl2N6O14S2/c1-35-29-39(7-11-45(35)73-47-13-9-41-43(47)31-37(53)33-49(41)67-3)75(63,64)59-19-23-71-27-25-69-21-17-57-51(61)55-15-5-6-16-56-52(62)58-18-22-70-26-28-72-24-20-60-76(65,66)40-8-12-46(36(2)30-40)74-48-14-10-42-44(48)32-38(54)34-50(42)68-4/h7-8,11-12,29-34,47-48,59-60H,5-6,9-10,13-28H2,1-4H3,(H2,55,57,61)(H2,56,58,62)/t47-,48-/m1/s1
• InChIKey: AOKRRHJYSAJUHT-URZIEALYSA-N
• XLogP: 6.46
• TPSA: 248.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.20
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 166967774) is 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

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

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is COc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3CCc4c(OC)cc(Cl)cc43)c(C)c2)cc1C.

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

The InChIKey is AOKRRHJYSAJUHT-URZIEALYSA-N. The full InChI is InChI=1S/C52H70Cl2N6O14S2/c1-35-29-39(7-11-45(35)73-47-13-9-41-43(47)31-37(53)33-49(41)67-3)75(63,64)59-19-23-71-27-25-69-21-17-57-51(61)55-15-5-6-16-56-52(62)58-18-22-70-26-28-72-24-20-60-76(65,66)40-8-12-46(36(2)30-40)74-48-14-10-42-44(48)32-38(54)34-50(42)68-4/h7-8,11-12,29-34,47-48,59-60H,5-6,9-10,13-28H2,1-4H3,(H2,55,57,61)(H2,56,58,62)/t47-,48-/m1/s1.

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

1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1138.20 g/mol, XLogP of 6.46, 33 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylphenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 166967774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).