tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C78H72N12O11S2 — CID 146275040

About tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275040) has the molecular formula C78H72N12O11S2 and a molecular weight of 1417.64 g/mol. Its IUPAC name is tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146275040
• Molecular Formula: C78H72N12O11S2
• Molecular Weight: 1417.64 g/mol
• Exact Mass: 1416.49
• IUPAC Name: tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cc(NC(=O)c4ccc(Cc5ccc(S(=O)(=O)n6cc(-c7nccc(NCc8ccccc8)n7)c7c(Oc8ccc9c(c8)CN(C(=O)OC(C)(C)C)CC9)ccnc76)cc5)cc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
• InChI: InChI=1S/C78H72N12O11S2/c1-49-13-25-60(26-14-49)102(94,95)89-46-62(69-65(29-34-80-72(69)89)98-58-23-21-53-32-37-87(44-56(53)40-58)75(92)100-77(2,3)4)64-42-68(84-48-83-64)86-74(91)55-19-15-50(16-20-55)39-51-17-27-61(28-18-51)103(96,97)90-47-63(71-79-36-31-67(85-71)82-43-52-11-9-8-10-12-52)70-66(30-35-81-73(70)90)99-59-24-22-54-33-38-88(45-57(54)41-59)76(93)101-78(5,6)7/h8-31,34-36,40-42,46-48H,32-33,37-39,43-45H2,1-7H3,(H,79,82,85)(H,83,84,86,91)
• InChIKey: MIKPOUXTERVPPD-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 274.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.64
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275040) is tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(NC(=O)c4ccc(Cc5ccc(S(=O)(=O)n6cc(-c7nccc(NCc8ccccc8)n7)c7c(Oc8ccc9c(c8)CN(C(=O)OC(C)(C)C)CC9)ccnc76)cc5)cc4)ncn3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.

What is the InChIKey of tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MIKPOUXTERVPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72N12O11S2/c1-49-13-25-60(26-14-49)102(94,95)89-46-62(69-65(29-34-80-72(69)89)98-58-23-21-53-32-37-87(44-56(53)40-58)75(92)100-77(2,3)4)64-42-68(84-48-83-64)86-74(91)55-19-15-50(16-20-55)39-51-17-27-61(28-18-51)103(96,97)90-47-63(71-79-36-31-67(85-71)82-43-52-11-9-8-10-12-52)70-66(30-35-81-73(70)90)99-59-24-22-54-33-38-88(45-57(54)41-59)76(93)101-78(5,6)7/h8-31,34-36,40-42,46-48H,32-33,37-39,43-45H2,1-7H3,(H,79,82,85)(H,83,84,86,91).

What are the key properties of tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1417.64 g/mol, XLogP of 14.71, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[6-[[4-[[4-[3-[4-(benzylamino)pyrimidin-2-yl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]methyl]benzoyl]amino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).