1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea

C63H87Cl4N7O13S2 — CID 159785961

About 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea

1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea (PubChem CID 159785961) has the molecular formula C63H87Cl4N7O13S2 and a molecular weight of 1356.37 g/mol. Its IUPAC name is 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea
• PubChem CID: 159785961
• Molecular Formula: C63H87Cl4N7O13S2
• Molecular Weight: 1356.37 g/mol
• Exact Mass: 1353.46
• IUPAC Name: 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea
• SMILES: COc1cc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](N)C2)ccc1S(=O)(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](N)C2)cc1C
• InChI: InChI=1S/C63H87Cl4N7O13S2/c1-42-32-48(86-61-52-33-43(64)35-54(66)50(52)38-56(61)73-21-6-10-45(68)40-73)14-16-59(42)88(77,78)31-9-24-83-28-29-84-25-19-71-63(76)70-18-5-3-4-12-47(75)13-8-23-82-27-30-85-26-20-72-89(79,80)60-17-15-49(37-58(60)81-2)87-62-53-34-44(65)36-55(67)51(53)39-57(62)74-22-7-11-46(69)41-74/h14-17,32-37,45-46,56-57,61-62,72H,3-13,18-31,38-41,68-69H2,1-2H3,(H2,70,71,76)/t45-,46-,56+,57+,61+,62+/m1/s1
• InChIKey: NHYJOCCXFZLPNI-GKANDCMESA-N
• XLogP: 8.97
• TPSA: 261.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.37
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea (CID 159785961) is 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea is COc1cc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](N)C2)ccc1S(=O)(=O)NCCOCCOCCCC(=O)CCCCCNC(=O)NCCOCCOCCCS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](N)C2)cc1C.

What is the InChIKey of 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

The InChIKey is NHYJOCCXFZLPNI-GKANDCMESA-N. The full InChI is InChI=1S/C63H87Cl4N7O13S2/c1-42-32-48(86-61-52-33-43(64)35-54(66)50(52)38-56(61)73-21-6-10-45(68)40-73)14-16-59(42)88(77,78)31-9-24-83-28-29-84-25-19-71-63(76)70-18-5-3-4-12-47(75)13-8-23-82-27-30-85-26-20-72-89(79,80)60-17-15-49(37-58(60)81-2)87-62-53-34-44(65)36-55(67)51(53)39-57(62)74-22-7-11-46(69)41-74/h14-17,32-37,45-46,56-57,61-62,72H,3-13,18-31,38-41,68-69H2,1-2H3,(H2,70,71,76)/t45-,46-,56+,57+,61+,62+/m1/s1.

What are the key properties of 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea?

1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea has a molecular weight of 1356.37 g/mol, XLogP of 8.97, 36 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxyphenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylphenyl]sulfonylpropoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 159785961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).