4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid

C57H75ClF3N9O9S2Si — CID 174145126

About 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid

4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 174145126) has the molecular formula C57H75ClF3N9O9S2Si and a molecular weight of 1214.95 g/mol. Its IUPAC name is 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 174145126
• Molecular Formula: C57H75ClF3N9O9S2Si
• Molecular Weight: 1214.95 g/mol
• Exact Mass: 1213.45
• IUPAC Name: 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid
• SMILES: CN(CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC[C@@](C)(CN5CCN(C(=O)O)CC5)C4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1S(=O)(=O)C(F)(F)F)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C57H75ClF3N9O9S2Si/c1-55(2,3)82(6,7)78-32-31-66(5)22-8-20-62-49-16-14-46(35-51(49)80(74,75)57(59,60)61)81(76,77)65-53(71)48-15-13-44(34-50(48)79-45-33-41-18-21-63-52(41)64-37-45)69-27-23-67(24-28-69)38-42-36-56(4,39-68-25-29-70(30-26-68)54(72)73)19-17-47(42)40-9-11-43(58)12-10-40/h9-16,18,21,33-35,37,62H,8,17,19-20,22-32,36,38-39H2,1-7H3,(H,63,64)(H,65,71)(H,72,73)/t56-/m1/s1
• InChIKey: XULOXDIXOCICNE-LXXIDKMWSA-N
• XLogP: 10.24
• TPSA: 210.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.95
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid (CID 174145126) is 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid is CN(CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC[C@@](C)(CN5CCN(C(=O)O)CC5)C4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1S(=O)(=O)C(F)(F)F)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is XULOXDIXOCICNE-LXXIDKMWSA-N. The full InChI is InChI=1S/C57H75ClF3N9O9S2Si/c1-55(2,3)82(6,7)78-32-31-66(5)22-8-20-62-49-16-14-46(35-51(49)80(74,75)57(59,60)61)81(76,77)65-53(71)48-15-13-44(34-50(48)79-45-33-41-18-21-63-52(41)64-37-45)69-27-23-67(24-28-69)38-42-36-56(4,39-68-25-29-70(30-26-68)54(72)73)19-17-47(42)40-9-11-43(58)12-10-40/h9-16,18,21,33-35,37,62H,8,17,19-20,22-32,36,38-39H2,1-7H3,(H,63,64)(H,65,71)(H,72,73)/t56-/m1/s1.

What are the key properties of 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid?

4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 1214.95 g/mol, XLogP of 10.24, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-3-[[4-[4-[[4-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-4-(4-chlorophenyl)-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174145126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).