[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-aminoethyl hydrogen phosphate

C57H73N12O12P — CID 169299611

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-aminoethyl 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-aminoethyl hydrogen phosphate (PubChem CID 169299611) has the molecular formula C57H73N12O12P and a molecular weight of 1149.26 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-aminoethyl 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-aminoethyl hydrogen phosphate
• PubChem CID: 169299611
• Molecular Formula: C57H73N12O12P
• Molecular Weight: 1149.26 g/mol
• Exact Mass: 1148.52
• 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-aminoethyl 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)OCCN)nnc5N)C6)ccn4)C3)CC2)no1
• InChI: InChI=1S/C57H73N12O12P/c1-35(2)54(57(72)68-33-42(70)25-49(68)56(71)62-36(3)38-10-8-37(30-59)9-11-38)51-29-53(65-81-51)75-23-21-66-19-15-43(16-20-66)79-44-26-45(27-44)80-52-24-39(14-18-61-52)69-40-12-13-41(69)32-67(31-40)48-28-47(63-64-55(48)60)46-6-4-5-7-50(46)76-34-78-82(73,74)77-22-17-58/h4-11,14,18,24,28-29,35-36,40-45,49,54,70H,12-13,15-17,19-23,25-27,31-34,58H2,1-3H3,(H2,60,64)(H,62,71)(H,73,74)/t36-,40?,41?,42+,44?,45?,49-,54+/m0/s1
• InChIKey: DENZKEZLQXBPCW-KXWSOKEOSA-N
• XLogP: 5.32
• TPSA: 312.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.26
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-aminoethyl 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-aminoethyl hydrogen phosphate (CID 169299611) 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-aminoethyl 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-aminoethyl 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-aminoethyl 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)OCCN)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-aminoethyl hydrogen phosphate?

The InChIKey is DENZKEZLQXBPCW-KXWSOKEOSA-N. The full InChI is InChI=1S/C57H73N12O12P/c1-35(2)54(57(72)68-33-42(70)25-49(68)56(71)62-36(3)38-10-8-37(30-59)9-11-38)51-29-53(65-81-51)75-23-21-66-19-15-43(16-20-66)79-44-26-45(27-44)80-52-24-39(14-18-61-52)69-40-12-13-41(69)32-67(31-40)48-28-47(63-64-55(48)60)46-6-4-5-7-50(46)76-34-78-82(73,74)77-22-17-58/h4-11,14,18,24,28-29,35-36,40-45,49,54,70H,12-13,15-17,19-23,25-27,31-34,58H2,1-3H3,(H2,60,64)(H,62,71)(H,73,74)/t36-,40?,41?,42+,44?,45?,49-,54+/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-aminoethyl 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-aminoethyl hydrogen phosphate has a molecular weight of 1149.26 g/mol, XLogP of 5.32, 24 rotatable bonds, 5 hydrogen bond donors, and 21 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-aminoethyl hydrogen phosphate is sourced from PubChem (CID 169299611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).