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

C64H92Cl2F2N10O12S2 — CID 155047238

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

1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 155047238) has the molecular formula C64H92Cl2F2N10O12S2 and a molecular weight of 1366.53 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 155047238
• Molecular Formula: C64H92Cl2F2N10O12S2
• Molecular Weight: 1366.53 g/mol
• Exact Mass: 1364.57
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: Cc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](N(C)C)C1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(C)c4C[C@@H]3N3CCC[C@@H](N(C)C)C3)c(F)c2)cc1F
• InChI: InChI=1S/C64H92Cl2F2N10O12S2/c1-43-33-45(65)35-53-51(43)39-57(77-23-9-11-47(41-77)75(3)4)61(53)89-59-15-13-49(37-55(59)67)91(81,82)73-21-27-87-31-29-85-25-19-71-63(79)69-17-7-8-18-70-64(80)72-20-26-86-30-32-88-28-22-74-92(83,84)50-14-16-60(56(68)38-50)90-62-54-36-46(66)34-44(2)52(54)40-58(62)78-24-10-12-48(42-78)76(5)6/h13-16,33-38,47-48,57-58,61-62,73-74H,7-12,17-32,39-42H2,1-6H3,(H2,69,71,79)(H2,70,72,80)/t47-,48-,57+,58+,61+,62+/m1/s1
• InChIKey: PBUJMJFRHCJHKO-VEFAVOLCSA-N
• XLogP: 6.73
• TPSA: 242.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.53
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 155047238) is 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

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

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is Cc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](N(C)C)C1)[C@H]2Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(C)c4C[C@@H]3N3CCC[C@@H](N(C)C)C3)c(F)c2)cc1F.

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

The InChIKey is PBUJMJFRHCJHKO-VEFAVOLCSA-N. The full InChI is InChI=1S/C64H92Cl2F2N10O12S2/c1-43-33-45(65)35-53-51(43)39-57(77-23-9-11-47(41-77)75(3)4)61(53)89-59-15-13-49(37-55(59)67)91(81,82)73-21-27-87-31-29-85-25-19-71-63(79)69-17-7-8-18-70-64(80)72-20-26-86-30-32-88-28-22-74-92(83,84)50-14-16-60(56(68)38-50)90-62-54-36-46(66)34-44(2)52(54)40-58(62)78-24-10-12-48(42-78)76(5)6/h13-16,33-38,47-48,57-58,61-62,73-74H,7-12,17-32,39-42H2,1-6H3,(H2,69,71,79)(H2,70,72,80)/t47-,48-,57+,58+,61+,62+/m1/s1.

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

1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1366.53 g/mol, XLogP of 6.73, 35 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 155047238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).