methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C70H85ClN8O11 — CID 177055620

About methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 177055620) has the molecular formula C70H85ClN8O11 and a molecular weight of 1249.95 g/mol. Its IUPAC name is methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
• PubChem CID: 177055620
• Molecular Formula: C70H85ClN8O11
• Molecular Weight: 1249.95 g/mol
• Exact Mass: 1248.60
• IUPAC Name: methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
• SMILES: COC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@H]1c1ccc2c(c1)N(CCOCCOCCOCCOCCOCCNC(=O)[C@@H]1C[C@@H]3CCCC[C@@H]3N1c1cc([C@H](C)NC(=O)c3ccc(-c4ccc(N)cc4)cc3)nc(C)n1)CCO2
• InChI: InChI=1S/C70H85ClN8O11/c1-45(74-66(80)49-17-15-47(16-18-49)48-19-22-52(72)23-20-48)58-44-63(76-46(2)75-58)79-59-14-10-7-11-50(59)41-61(79)67(81)73-27-30-85-33-35-87-37-39-89-40-38-88-36-34-86-31-28-77-29-32-90-62-26-21-51(42-60(62)77)65-64(69(83)84-6)54-12-8-9-13-55(54)68(82)78(65)53-24-25-56(57(71)43-53)70(3,4)5/h8-9,12-13,15-26,42-45,50,59,61,64-65H,7,10-11,14,27-41,72H2,1-6H3,(H,73,81)(H,74,80)/t45-,50-,59-,61-,64+,65-/m0/s1
• InChIKey: PSTCRDYTYJVGET-JBBXKQDKSA-N
• XLogP: 10.37
• TPSA: 218.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.95
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

The IUPAC name of methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 177055620) is methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

What is the SMILES notation for methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

The canonical SMILES for methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is COC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(C(C)(C)C)c(Cl)c2)[C@H]1c1ccc2c(c1)N(CCOCCOCCOCCOCCOCCNC(=O)[C@@H]1C[C@@H]3CCCC[C@@H]3N1c1cc([C@H](C)NC(=O)c3ccc(-c4ccc(N)cc4)cc3)nc(C)n1)CCO2.

What is the InChIKey of methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

The InChIKey is PSTCRDYTYJVGET-JBBXKQDKSA-N. The full InChI is InChI=1S/C70H85ClN8O11/c1-45(74-66(80)49-17-15-47(16-18-49)48-19-22-52(72)23-20-48)58-44-63(76-46(2)75-58)79-59-14-10-7-11-50(59)41-61(79)67(81)73-27-30-85-33-35-87-37-39-89-40-38-88-36-34-86-31-28-77-29-32-90-62-26-21-51(42-60(62)77)65-64(69(83)84-6)54-12-8-9-13-55(54)68(82)78(65)53-24-25-56(57(71)43-53)70(3,4)5/h8-9,12-13,15-26,42-45,50,59,61,64-65H,7,10-11,14,27-41,72H2,1-6H3,(H,73,81)(H,74,80)/t45-,50-,59-,61-,64+,65-/m0/s1.

What are the key properties of methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?

methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 1249.95 g/mol, XLogP of 10.37, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-3-[4-[2-[2-[2-[2-[2-[2-[[(2S,3aS,7aS)-1-[6-[(1S)-1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-tert-butyl-3-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 177055620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).