tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C61H82F3N11O12 — CID 138694741

About tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 138694741) has the molecular formula C61H82F3N11O12 and a molecular weight of 1218.39 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 138694741
• Molecular Formula: C61H82F3N11O12
• Molecular Weight: 1218.39 g/mol
• Exact Mass: 1217.61
• IUPAC Name: tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: CNC(C)C(=O)NC(C(=O)N1Cc2cc(OCCOCCOCCOCCOCCNCc3nn(C)cc3NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C61H82F3N11O12/c1-39(65-8)53(76)71-52(59(2,3)4)57(79)74-35-43-31-44(18-17-41(43)32-50(74)55(78)68-46-16-12-14-40-13-10-11-15-45(40)46)85-30-29-84-28-27-83-26-25-82-24-23-81-22-21-66-34-47-48(36-73(9)72-47)69-54(77)49-37-86-56(70-49)42-19-20-67-51(33-42)75(38-61(62,63)64)58(80)87-60(5,6)7/h10-11,13,15,17-20,31,33,36-37,39,46,50,52,65-66H,12,14,16,21-30,32,34-35,38H2,1-9H3,(H,68,78)(H,69,77)(H,71,76)/t39?,46-,50+,52?/m1/s1
• InChIKey: XIAOYKIZFUQROL-COQDVIGOSA-N
• XLogP: 6.85
• TPSA: 264.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.39
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 138694741) is tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CNC(C)C(=O)NC(C(=O)N1Cc2cc(OCCOCCOCCOCCOCCNCc3nn(C)cc3NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is XIAOYKIZFUQROL-COQDVIGOSA-N. The full InChI is InChI=1S/C61H82F3N11O12/c1-39(65-8)53(76)71-52(59(2,3)4)57(79)74-35-43-31-44(18-17-41(43)32-50(74)55(78)68-46-16-12-14-40-13-10-11-15-45(40)46)85-30-29-84-28-27-83-26-25-82-24-23-81-22-21-66-34-47-48(36-73(9)72-47)69-54(77)49-37-86-56(70-49)42-19-20-67-51(33-42)75(38-61(62,63)64)58(80)87-60(5,6)7/h10-11,13,15,17-20,31,33,36-37,39,46,50,52,65-66H,12,14,16,21-30,32,34-35,38H2,1-9H3,(H,68,78)(H,69,77)(H,71,76)/t39?,46-,50+,52?/m1/s1.

What are the key properties of tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 1218.39 g/mol, XLogP of 6.85, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[3-[[2-[2-[2-[2-[2-[[(3S)-2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-1-methylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 138694741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).