1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

C66H90Cl2N14O9S2 — CID 163594121

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

1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 163594121) has the molecular formula C66H90Cl2N14O9S2 and a molecular weight of 1358.57 g/mol. Its IUPAC name is 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 163594121
• Molecular Formula: C66H90Cl2N14O9S2
• Molecular Weight: 1358.57 g/mol
• Exact Mass: 1356.58
• IUPAC Name: 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1CCCN([C@H]2Cc3c(C#N)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)N[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]6N6CCCN(C)CC6)cc5)C4)C3)cc2)CC1
• InChI: InChI=1S/C66H90Cl2N14O9S2/c1-77-21-5-23-81(29-27-77)61-41-57-47(43-69)37-49(67)39-59(57)63(61)90-53-7-11-55(12-8-53)92(85)75-51-15-25-79(45-51)31-35-88-33-19-73-65(83)71-17-3-4-18-72-66(84)74-20-34-89-36-32-80-26-16-52(46-80)76-93(86,87)56-13-9-54(10-14-56)91-64-60-40-50(68)38-48(44-70)58(60)42-62(64)82-24-6-22-78(2)28-30-82/h7-14,37-40,51-52,61-64,75-76H,3-6,15-36,41-42,45-46H2,1-2H3,(H2,71,73,83)(H2,72,74,84)/t51-,52-,61-,62-,63-,64-,92?/m0/s1
• InChIKey: GRYOLFLOTJXCTF-VNXHTKFKSA-N
• XLogP: 5.25
• TPSA: 261.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1358.57
LogP ≤ 5	5.25
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-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (CID 163594121) is 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]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-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is CN1CCCN([C@H]2Cc3c(C#N)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)N[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]6N6CCCN(C)CC6)cc5)C4)C3)cc2)CC1.

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

The InChIKey is GRYOLFLOTJXCTF-VNXHTKFKSA-N. The full InChI is InChI=1S/C66H90Cl2N14O9S2/c1-77-21-5-23-81(29-27-77)61-41-57-47(43-69)37-49(67)39-59(57)63(61)90-53-7-11-55(12-8-53)92(85)75-51-15-25-79(45-51)31-35-88-33-19-73-65(83)71-17-3-4-18-72-66(84)74-20-34-89-36-32-80-26-16-52(46-80)76-93(86,87)56-13-9-54(10-14-56)91-64-60-40-50(68)38-48(44-70)58(60)42-62(64)82-24-6-22-78(2)28-30-82/h7-14,37-40,51-52,61-64,75-76H,3-6,15-36,41-42,45-46H2,1-2H3,(H2,71,73,83)(H2,72,74,84)/t51-,52-,61-,62-,63-,64-,92?/m0/s1.

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

1-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1358.57 g/mol, XLogP of 5.25, 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-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfinylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 163594121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).