2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid

C58H74N12O17P2 — CID 174110087

About 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid

2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid (PubChem CID 174110087) has the molecular formula C58H74N12O17P2 and a molecular weight of 1273.24 g/mol. Its IUPAC name is 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid
• PubChem CID: 174110087
• Molecular Formula: C58H74N12O17P2
• Molecular Weight: 1273.24 g/mol
• Exact Mass: 1272.48
• IUPAC Name: 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid
• 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)OP(=O)(O)OCCNC(=O)O)nnc5N)C6)ccn4)C3)CC2)no1
• InChI: InChI=1S/C58H74N12O17P2/c1-35(2)54(57(73)69-33-42(71)25-49(69)56(72)63-36(3)38-10-8-37(30-59)9-11-38)51-29-53(66-86-51)80-23-21-67-19-15-43(16-20-67)84-44-26-45(27-44)85-52-24-39(14-17-61-52)70-40-12-13-41(70)32-68(31-40)48-28-47(64-65-55(48)60)46-6-4-5-7-50(46)81-34-83-89(78,79)87-88(76,77)82-22-18-62-58(74)75/h4-11,14,17,24,28-29,35-36,40-45,49,54,62,71H,12-13,15-16,18-23,25-27,31-34H2,1-3H3,(H2,60,65)(H,63,72)(H,74,75)(H,76,77)(H,78,79)/t36-,40?,41?,42+,44?,45?,49-,54+/m0/s1
• InChIKey: RPWFPZHHAFLAIO-KXWSOKEOSA-N
• XLogP: 5.74
• TPSA: 382.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1273.24
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid?

The IUPAC name of 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid (CID 174110087) is 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid.

What is the SMILES notation for 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid?

The canonical SMILES for 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid 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)OP(=O)(O)OCCNC(=O)O)nnc5N)C6)ccn4)C3)CC2)no1.

What is the InChIKey of 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid?

The InChIKey is RPWFPZHHAFLAIO-KXWSOKEOSA-N. The full InChI is InChI=1S/C58H74N12O17P2/c1-35(2)54(57(73)69-33-42(71)25-49(69)56(72)63-36(3)38-10-8-37(30-59)9-11-38)51-29-53(66-86-51)80-23-21-67-19-15-43(16-20-67)84-44-26-45(27-44)85-52-24-39(14-17-61-52)70-40-12-13-41(70)32-68(31-40)48-28-47(64-65-55(48)60)46-6-4-5-7-50(46)81-34-83-89(78,79)87-88(76,77)82-22-18-62-58(74)75/h4-11,14,17,24,28-29,35-36,40-45,49,54,62,71H,12-13,15-16,18-23,25-27,31-34H2,1-3H3,(H2,60,65)(H,63,72)(H,74,75)(H,76,77)(H,78,79)/t36-,40?,41?,42+,44?,45?,49-,54+/m0/s1.

What are the key properties of 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid?

2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid has a molecular weight of 1273.24 g/mol, XLogP of 5.74, 27 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamic acid is sourced from PubChem (CID 174110087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).