1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

C66H88Cl2N12O10S2 — CID 167582757

About 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 167582757) has the molecular formula C66H88Cl2N12O10S2 and a molecular weight of 1344.54 g/mol. Its IUPAC name is 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 167582757
• Molecular Formula: C66H88Cl2N12O10S2
• Molecular Weight: 1344.54 g/mol
• Exact Mass: 1342.56
• IUPAC Name: 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: C[C@@H]1CCCN([C@H]2Cc3c(C#N)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)C[C@H]3CCN(CCOCCNC(=O)NCCCCNC(=O)NCCOCCN4CC[C@H](NS(=O)(=O)c5ccc(O[C@H]6c7cc(Cl)cc(C#N)c7C[C@@H]6N6CCN[C@@H](C)C6)cc5)C4)C3)cc2)C1
• InChI: InChI=1S/C66H88Cl2N12O10S2/c1-45-6-5-22-79(40-45)61-36-57-48(38-69)32-50(67)34-59(57)63(61)89-53-7-11-55(12-8-53)91(83,84)44-47-15-23-77(42-47)26-30-87-28-20-74-65(81)72-17-3-4-18-73-66(82)75-21-29-88-31-27-78-24-16-52(43-78)76-92(85,86)56-13-9-54(10-14-56)90-64-60-35-51(68)33-49(39-70)58(60)37-62(64)80-25-19-71-46(2)41-80/h7-14,32-35,45-47,52,61-64,71,76H,3-6,15-31,36-37,40-44H2,1-2H3,(H2,72,74,81)(H2,73,75,82)/t45-,46+,47+,52+,61+,62+,63+,64+/m1/s1
• InChIKey: HJYHUAVYXSIYHP-YGZRGMQNSA-N
• XLogP: 6.41
• TPSA: 272.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.54
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	6
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-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (CID 167582757) is 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is C[C@@H]1CCCN([C@H]2Cc3c(C#N)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)C[C@H]3CCN(CCOCCNC(=O)NCCCCNC(=O)NCCOCCN4CC[C@H](NS(=O)(=O)c5ccc(O[C@H]6c7cc(Cl)cc(C#N)c7C[C@@H]6N6CCN[C@@H](C)C6)cc5)C4)C3)cc2)C1.

What is the InChIKey of 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is HJYHUAVYXSIYHP-YGZRGMQNSA-N. The full InChI is InChI=1S/C66H88Cl2N12O10S2/c1-45-6-5-22-79(40-45)61-36-57-48(38-69)32-50(67)34-59(57)63(61)89-53-7-11-55(12-8-53)91(83,84)44-47-15-23-77(42-47)26-30-87-28-20-74-65(81)72-17-3-4-18-73-66(82)75-21-29-88-31-27-78-24-16-52(43-78)76-92(85,86)56-13-9-54(10-14-56)90-64-60-35-51(68)33-49(39-70)58(60)37-62(64)80-25-19-71-46(2)41-80/h7-14,32-35,45-47,52,61-64,71,76H,3-6,15-31,36-37,40-44H2,1-2H3,(H2,72,74,81)(H2,73,75,82)/t45-,46+,47+,52+,61+,62+,63+,64+/m1/s1.

What are the key properties of 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1344.54 g/mol, XLogP of 6.41, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-methylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 167582757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).