4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide

C54H73Cl4N7O12S2 — CID 139393208

About 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide

4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide (PubChem CID 139393208) has the molecular formula C54H73Cl4N7O12S2 and a molecular weight of 1218.16 g/mol. Its IUPAC name is 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide
• PubChem CID: 139393208
• Molecular Formula: C54H73Cl4N7O12S2
• Molecular Weight: 1218.16 g/mol
• Exact Mass: 1215.35
• IUPAC Name: 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide
• SMILES: CN(C)C1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
• InChI: InChI=1S/C54H73Cl4N7O12S2/c1-54(59,16-14-50(66)60-18-22-72-26-28-74-24-20-62-78(68,69)40-10-6-38(7-11-40)76-52-44-30-36(55)32-46(57)42(44)34-48(52)64(2)3)17-15-51(67)61-19-23-73-27-29-75-25-21-63-79(70,71)41-12-8-39(9-13-41)77-53-45-31-37(56)33-47(58)43(45)35-49(53)65(4)5/h6-13,30-33,48-49,52-53,62-63H,14-29,34-35,59H2,1-5H3,(H,60,66)(H,61,67)/t48-,49?,52-,53-,54?/m0/s1
• InChIKey: FHTAOWANHYATBA-KTOJECNWSA-N
• XLogP: 6.35
• TPSA: 238.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.16
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide?

The IUPAC name of 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide (CID 139393208) is 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide.

What is the SMILES notation for 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide?

The canonical SMILES for 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide is CN(C)C1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1.

What is the InChIKey of 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide?

The InChIKey is FHTAOWANHYATBA-KTOJECNWSA-N. The full InChI is InChI=1S/C54H73Cl4N7O12S2/c1-54(59,16-14-50(66)60-18-22-72-26-28-74-24-20-62-78(68,69)40-10-6-38(7-11-40)76-52-44-30-36(55)32-46(57)42(44)34-48(52)64(2)3)17-15-51(67)61-19-23-73-27-29-75-25-21-63-79(70,71)41-12-8-39(9-13-41)77-53-45-31-37(56)33-47(58)43(45)35-49(53)65(4)5/h6-13,30-33,48-49,52-53,62-63H,14-29,34-35,59H2,1-5H3,(H,60,66)(H,61,67)/t48-,49?,52-,53-,54?/m0/s1.

What are the key properties of 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide?

4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide has a molecular weight of 1218.16 g/mol, XLogP of 6.35, 34 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[2-[2-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-N'-[2-[2-[2-[[4-[[(1S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-methylheptanediamide is sourced from PubChem (CID 139393208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).