(2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C67H86FN13O11 — CID 156735817

About (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 156735817) has the molecular formula C67H86FN13O11 and a molecular weight of 1268.50 g/mol. Its IUPAC name is (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 156735817
• Molecular Formula: C67H86FN13O11
• Molecular Weight: 1268.50 g/mol
• Exact Mass: 1267.66
• IUPAC Name: (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCC(=O)N2CCn3nc(Nc4cc(-c5ccnc(-n6ncc7cc(C(C)(C)C)cc(F)c7c6=O)c5CO)cn(C)c4=O)cc3C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C67H86FN13O11/c1-41(69-5)62(85)75-60(43-14-8-7-9-15-43)66(89)79-38-47(34-55(79)63(86)74-53-18-12-16-42-13-10-11-17-50(42)53)72-57(83)20-25-90-27-29-92-30-28-91-26-21-58(84)78-23-24-80-48(39-78)35-56(76-80)73-54-32-45(37-77(6)64(54)87)49-19-22-70-61(51(49)40-82)81-65(88)59-44(36-71-81)31-46(33-52(59)68)67(2,3)4/h10-11,13,17,19,22,31-33,35-37,41,43,47,53,55,60,69,82H,7-9,12,14-16,18,20-21,23-30,34,38-40H2,1-6H3,(H,72,83)(H,73,76)(H,74,86)(H,75,85)/t41-,47-,53+,55-,60-/m0/s1
• InChIKey: OFVGBNOHBKWWJI-GWAJDZCMSA-N
• XLogP: 5.14
• TPSA: 287.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 156735817) is (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCC(=O)N2CCn3nc(Nc4cc(-c5ccnc(-n6ncc7cc(C(C)(C)C)cc(F)c7c6=O)c5CO)cn(C)c4=O)cc3C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is OFVGBNOHBKWWJI-GWAJDZCMSA-N. The full InChI is InChI=1S/C67H86FN13O11/c1-41(69-5)62(85)75-60(43-14-8-7-9-15-43)66(89)79-38-47(34-55(79)63(86)74-53-18-12-16-42-13-10-11-17-50(42)53)72-57(83)20-25-90-27-29-92-30-28-91-26-21-58(84)78-23-24-80-48(39-78)35-56(76-80)73-54-32-45(37-77(6)64(54)87)49-19-22-70-61(51(49)40-82)81-65(88)59-44(36-71-81)31-46(33-52(59)68)67(2,3)4/h10-11,13,17,19,22,31-33,35-37,41,43,47,53,55,60,69,82H,7-9,12,14-16,18,20-21,23-30,34,38-40H2,1-6H3,(H,72,83)(H,73,76)(H,74,86)(H,75,85)/t41-,47-,53+,55-,60-/m0/s1.

What are the key properties of (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1268.50 g/mol, XLogP of 5.14, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[3-[2-[2-[3-[2-[[5-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156735817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).