3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide

C56H76F3N11O10 — CID 156689950

About 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide

3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide (PubChem CID 156689950) has the molecular formula C56H76F3N11O10 and a molecular weight of 1120.28 g/mol. Its IUPAC name is 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide
• PubChem CID: 156689950
• Molecular Formula: C56H76F3N11O10
• Molecular Weight: 1120.28 g/mol
• Exact Mass: 1119.57
• IUPAC Name: 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCNCc3nn(C)cc3N3C(C(N)=O)=COC3c3ccnc(NCC(F)(F)F)c3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C56H76F3N11O10/c1-36(61-5)51(72)66-49(55(2,3)4)53(74)69-32-40-28-41(15-14-38(40)29-45(69)52(73)65-43-13-9-11-37-10-7-8-12-42(37)43)79-27-26-78-25-24-77-23-22-76-21-20-75-19-18-62-31-44-46(33-68(6)67-44)70-47(50(60)71)34-80-54(70)39-16-17-63-48(30-39)64-35-56(57,58)59/h7-8,10,12,14-17,28,30,33-34,36,43,45,49,54,61-62H,9,11,13,18-27,29,31-32,35H2,1-6H3,(H2,60,71)(H,63,64)(H,65,73)(H,66,72)/t36-,43+,45-,49+,54?/m0/s1
• InChIKey: RWAVQSSEICCWSA-LTAQOZJGSA-N
• XLogP: 4.47
• TPSA: 247.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.28
LogP ≤ 5	4.47
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 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide?

The IUPAC name of 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide (CID 156689950) is 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide?

The canonical SMILES for 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCNCc3nn(C)cc3N3C(C(N)=O)=COC3c3ccnc(NCC(F)(F)F)c3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide?

The InChIKey is RWAVQSSEICCWSA-LTAQOZJGSA-N. The full InChI is InChI=1S/C56H76F3N11O10/c1-36(61-5)51(72)66-49(55(2,3)4)53(74)69-32-40-28-41(15-14-38(40)29-45(69)52(73)65-43-13-9-11-37-10-7-8-12-42(37)43)79-27-26-78-25-24-77-23-22-76-21-20-75-19-18-62-31-44-46(33-68(6)67-44)70-47(50(60)71)34-80-54(70)39-16-17-63-48(30-39)64-35-56(57,58)59/h7-8,10,12,14-17,28,30,33-34,36,43,45,49,54,61-62H,9,11,13,18-27,29,31-32,35H2,1-6H3,(H2,60,71)(H,63,64)(H,65,73)(H,66,72)/t36-,43+,45-,49+,54?/m0/s1.

What are the key properties of 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide?

3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide has a molecular weight of 1120.28 g/mol, XLogP of 4.47, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-2H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156689950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).