[2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate

C67H84N13O15P — CID 169299628

About [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate

[2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate (PubChem CID 169299628) has the molecular formula C67H84N13O15P and a molecular weight of 1342.46 g/mol. Its IUPAC name is [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate
• PubChem CID: 169299628
• Molecular Formula: C67H84N13O15P
• Molecular Weight: 1342.46 g/mol
• Exact Mass: 1341.59
• IUPAC Name: [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(OCCN2CCC(OC3CC(Oc4cc(N5C6CCC5CN(c5cc(-c7ccccc7OCOP(=O)(O)OCCNC(=O)CCCCCN7C(=O)C=CC7=O)nnc5N)C6)ccn4)C3)CC2)no1
• InChI: InChI=1S/C67H84N13O15P/c1-42(2)64(67(86)79-40-49(81)32-56(79)66(85)72-43(3)45-14-12-44(37-68)13-15-45)58-36-61(75-95-58)89-30-28-76-26-21-50(22-27-76)93-51-33-52(34-51)94-60-31-46(20-23-71-60)80-47-16-17-48(80)39-77(38-47)55-35-54(73-74-65(55)69)53-9-6-7-10-57(53)90-41-92-96(87,88)91-29-24-70-59(82)11-5-4-8-25-78-62(83)18-19-63(78)84/h6-7,9-10,12-15,18-20,23,31,35-36,42-43,47-52,56,64,81H,4-5,8,11,16-17,21-22,24-30,32-34,38-41H2,1-3H3,(H2,69,74)(H,70,82)(H,72,85)(H,87,88)/t43-,47?,48?,49+,51?,52?,56-,64+/m0/s1
• InChIKey: XBSHVTPTYCOJLE-JKGKNPDQSA-N
• XLogP: 5.96
• TPSA: 353.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.46
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?

The IUPAC name of [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate (CID 169299628) is [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate.

What is the SMILES notation for [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?

The canonical SMILES for [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(OCCN2CCC(OC3CC(Oc4cc(N5C6CCC5CN(c5cc(-c7ccccc7OCOP(=O)(O)OCCNC(=O)CCCCCN7C(=O)C=CC7=O)nnc5N)C6)ccn4)C3)CC2)no1.

What is the InChIKey of [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?

The InChIKey is XBSHVTPTYCOJLE-JKGKNPDQSA-N. The full InChI is InChI=1S/C67H84N13O15P/c1-42(2)64(67(86)79-40-49(81)32-56(79)66(85)72-43(3)45-14-12-44(37-68)13-15-45)58-36-61(75-95-58)89-30-28-76-26-21-50(22-27-76)93-51-33-52(34-51)94-60-31-46(20-23-71-60)80-47-16-17-48(80)39-77(38-47)55-35-54(73-74-65(55)69)53-9-6-7-10-57(53)90-41-92-96(87,88)91-29-24-70-59(82)11-5-4-8-25-78-62(83)18-19-63(78)84/h6-7,9-10,12-15,18-20,23,31,35-36,42-43,47-52,56,64,81H,4-5,8,11,16-17,21-22,24-30,32-34,38-41H2,1-3H3,(H2,69,74)(H,70,82)(H,72,85)(H,87,88)/t43-,47?,48?,49+,51?,52?,56-,64+/m0/s1.

What are the key properties of [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate?

[2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate has a molecular weight of 1342.46 g/mol, XLogP of 5.96, 31 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-amino-5-[8-[2-[3-[1-[2-[[5-[(2R)-1-[(2S,4R)-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]oxycyclobutyl]oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl hydrogen phosphate is sourced from PubChem (CID 169299628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).