tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate

C70H94Cl4N16O12S2 — CID 163407718

About tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate (PubChem CID 163407718) has the molecular formula C70H94Cl4N16O12S2 and a molecular weight of 1557.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 163407718
• Molecular Formula: C70H94Cl4N16O12S2
• Molecular Weight: 1557.57 g/mol
• Exact Mass: 1554.54
• IUPAC Name: tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCCCn3cc(CNC(=O)NCCCCNC(=O)NCc4cn(CCCCNS(=O)(=O)c5ccc(O[C@H]6c7cc(Cl)cc(Cl)c7C[C@@H]6N6CCC[C@@H](NC(=O)OC(C)(C)C)C6)cc5)nn4)nn3)cc2)C1
• InChI: InChI=1S/C70H94Cl4N16O12S2/c1-69(2,3)101-67(93)81-47-15-13-29-87(41-47)61-37-55-57(33-45(71)35-59(55)73)63(61)99-51-17-21-53(22-18-51)103(95,96)79-27-9-11-31-89-43-49(83-85-89)39-77-65(91)75-25-7-8-26-76-66(92)78-40-50-44-90(86-84-50)32-12-10-28-80-104(97,98)54-23-19-52(20-24-54)100-64-58-34-46(72)36-60(74)56(58)38-62(64)88-30-14-16-48(42-88)82-68(94)102-70(4,5)6/h17-24,33-36,43-44,47-48,61-64,79-80H,7-16,25-32,37-42H2,1-6H3,(H,81,93)(H,82,94)(H2,75,77,91)(H2,76,78,92)/t47-,48-,61+,62+,63+,64+/m1/s1
• InChIKey: DFZUCGYRSOAQBP-XWJYYBBUSA-N
• XLogP: 10.15
• TPSA: 337.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1557.57
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate (CID 163407718) is tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCCCn3cc(CNC(=O)NCCCCNC(=O)NCc4cn(CCCCNS(=O)(=O)c5ccc(O[C@H]6c7cc(Cl)cc(Cl)c7C[C@@H]6N6CCC[C@@H](NC(=O)OC(C)(C)C)C6)cc5)nn4)nn3)cc2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?

The InChIKey is DFZUCGYRSOAQBP-XWJYYBBUSA-N. The full InChI is InChI=1S/C70H94Cl4N16O12S2/c1-69(2,3)101-67(93)81-47-15-13-29-87(41-47)61-37-55-57(33-45(71)35-59(55)73)63(61)99-51-17-21-53(22-18-51)103(95,96)79-27-9-11-31-89-43-49(83-85-89)39-77-65(91)75-25-7-8-26-76-66(92)78-40-50-44-90(86-84-50)32-12-10-28-80-104(97,98)54-23-19-52(20-24-54)100-64-58-34-46(72)36-60(74)56(58)38-62(64)88-30-14-16-48(42-88)82-68(94)102-70(4,5)6/h17-24,33-36,43-44,47-48,61-64,79-80H,7-16,25-32,37-42H2,1-6H3,(H,81,93)(H,82,94)(H2,75,77,91)(H2,76,78,92)/t47-,48-,61+,62+,63+,64+/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate has a molecular weight of 1557.57 g/mol, XLogP of 10.15, 31 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-[4-[4-[[4-[[1-[4-[[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]butyl]triazol-4-yl]methylcarbamoylamino]butylcarbamoylamino]methyl]triazol-1-yl]butylsulfamoyl]phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 163407718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).