propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C43H51FN5O8PS — CID 169219071

About propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 169219071) has the molecular formula C43H51FN5O8PS and a molecular weight of 847.95 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 169219071
• Molecular Formula: C43H51FN5O8PS
• Molecular Weight: 847.95 g/mol
• Exact Mass: 847.32
• IUPAC Name: propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)N[C@H]3CC[C@@H](C)C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6OC)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C43H51FN5O8PS/c1-5-19-56-43(53)27(3)47-58(54,57-32-9-7-6-8-10-32)39(44)28-12-16-37-29(21-28)22-38(59-37)40(50)46-34-14-11-26(2)20-31-13-15-35(49(31)41(34)51)42(52)48-24-30(25-48)33-23-45-18-17-36(33)55-4/h6-10,12,16-18,21-23,26-27,30-31,34-35,39H,5,11,13-15,19-20,24-25H2,1-4H3,(H,46,50)(H,47,54)/t26-,27+,31-,34+,35+,39?,58?/m1/s1
• InChIKey: OWJCFMBOHFFJAC-YNUSYHCTSA-N
• XLogP: 7.38
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.95
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 169219071) is propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)N[C@H]3CC[C@@H](C)C[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6OC)C5)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OWJCFMBOHFFJAC-YNUSYHCTSA-N. The full InChI is InChI=1S/C43H51FN5O8PS/c1-5-19-56-43(53)27(3)47-58(54,57-32-9-7-6-8-10-32)39(44)28-12-16-37-29(21-28)22-38(59-37)40(50)46-34-14-11-26(2)20-31-13-15-35(49(31)41(34)51)42(52)48-24-30(25-48)33-23-45-18-17-36(33)55-4/h6-10,12,16-18,21-23,26-27,30-31,34-35,39H,5,11,13-15,19-20,24-25H2,1-4H3,(H,46,50)(H,47,54)/t26-,27+,31-,34+,35+,39?,58?/m1/s1.

What are the key properties of propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 847.95 g/mol, XLogP of 7.38, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[[2-[[(3S,6S,9R,10aR)-3-[3-(4-methoxy-3-pyridinyl)azetidine-1-carbonyl]-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 169219071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).