1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea

C63H89Cl2N7O13S2 — CID 158954772

About 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea

1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea (PubChem CID 158954772) has the molecular formula C63H89Cl2N7O13S2 and a molecular weight of 1287.48 g/mol. Its IUPAC name is 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea
• PubChem CID: 158954772
• Molecular Formula: C63H89Cl2N7O13S2
• Molecular Weight: 1287.48 g/mol
• Exact Mass: 1285.53
• IUPAC Name: 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea
• SMILES: COc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](N)C1)[C@H]2Oc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(C)c4C[C@@H]3N3CCC[C@@H](N)C3)cc2)cc1
• InChI: InChI=1S/C63H89Cl2N7O13S2/c1-44-36-45(64)37-56-54(44)40-58(71-25-6-10-47(66)42-71)61(56)84-51-16-20-53(21-17-51)87(77,78)70-24-30-83-34-31-80-27-8-13-49(73)12-4-3-5-22-68-63(74)69-23-29-82-33-32-81-28-9-35-86(75,76)52-18-14-50(15-19-52)85-62-57-38-46(65)39-60(79-2)55(57)41-59(62)72-26-7-11-48(67)43-72/h14-21,36-39,47-48,58-59,61-62,70H,3-13,22-35,40-43,66-67H2,1-2H3,(H2,68,69,74)/t47-,48-,58+,59+,61+,62+/m1/s1
• InChIKey: JLWJCSSFBDGSIM-MRPBFBHZSA-N
• XLogP: 7.66
• TPSA: 261.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.48
LogP ≤ 5	7.66
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-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea?

The IUPAC name of 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea (CID 158954772) is 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea.

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

The canonical SMILES for 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea is COc1cc(Cl)cc2c1C[C@H](N1CCC[C@@H](N)C1)[C@H]2Oc1ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(C)c4C[C@@H]3N3CCC[C@@H](N)C3)cc2)cc1.

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

The InChIKey is JLWJCSSFBDGSIM-MRPBFBHZSA-N. The full InChI is InChI=1S/C63H89Cl2N7O13S2/c1-44-36-45(64)37-56-54(44)40-58(71-25-6-10-47(66)42-71)61(56)84-51-16-20-53(21-17-51)87(77,78)70-24-30-83-34-31-80-27-8-13-49(73)12-4-3-5-22-68-63(74)69-23-29-82-33-32-81-28-9-35-86(75,76)52-18-14-50(15-19-52)85-62-57-38-46(65)39-60(79-2)55(57)41-59(62)72-26-7-11-48(67)43-72/h14-21,36-39,47-48,58-59,61-62,70H,3-13,22-35,40-43,66-67H2,1-2H3,(H2,68,69,74)/t47-,48-,58+,59+,61+,62+/m1/s1.

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

1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea has a molecular weight of 1287.48 g/mol, XLogP of 7.66, 36 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethyl]-3-[9-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]urea is sourced from PubChem (CID 158954772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).