1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C52H74N8O12S2 — CID 90077870

About 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 90077870) has the molecular formula C52H74N8O12S2 and a molecular weight of 1067.34 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 90077870
• Molecular Formula: C52H74N8O12S2
• Molecular Weight: 1067.34 g/mol
• Exact Mass: 1066.49
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN(C)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4ccccc4C[C@@H]3N(C)C)cc2)cc1
• InChI: InChI=1S/C52H74N8O12S2/c1-59(2)47-37-39-11-5-7-13-45(39)49(47)71-41-15-19-43(20-16-41)73(63,64)57-27-31-69-35-33-67-29-25-55-51(61)53-23-9-10-24-54-52(62)56-26-30-68-34-36-70-32-28-58-74(65,66)44-21-17-42(18-22-44)72-50-46-14-8-6-12-40(46)38-48(50)60(3)4/h5-8,11-22,47-50,57-58H,9-10,23-38H2,1-4H3,(H2,53,55,61)(H2,54,56,62)/t47-,48-,49-,50-/m0/s1
• InChIKey: IVMBABOACDTTSP-SIAPTGDMSA-N
• XLogP: 3.60
• TPSA: 236.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.34
LogP ≤ 5	3.60
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-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 90077870) is 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-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-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN(C)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4ccccc4C[C@@H]3N(C)C)cc2)cc1.

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

The InChIKey is IVMBABOACDTTSP-SIAPTGDMSA-N. The full InChI is InChI=1S/C52H74N8O12S2/c1-59(2)47-37-39-11-5-7-13-45(39)49(47)71-41-15-19-43(20-16-41)73(63,64)57-27-31-69-35-33-67-29-25-55-51(61)53-23-9-10-24-54-52(62)56-26-30-68-34-36-70-32-28-58-74(65,66)44-21-17-42(18-22-44)72-50-46-14-8-6-12-40(46)38-48(50)60(3)4/h5-8,11-22,47-50,57-58H,9-10,23-38H2,1-4H3,(H2,53,55,61)(H2,54,56,62)/t47-,48-,49-,50-/m0/s1.

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

1-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1067.34 g/mol, XLogP of 3.60, 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-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 90077870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).