propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C44H48FN6O7PS — CID 168981858

About propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 168981858) has the molecular formula C44H48FN6O7PS and a molecular weight of 854.94 g/mol. Its IUPAC name is propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 168981858
• Molecular Formula: C44H48FN6O7PS
• Molecular Weight: 854.94 g/mol
• Exact Mass: 854.30
• IUPAC Name: propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cccnc6)C(C#N)C56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C44H48FN6O7PS/c1-3-21-57-43(55)27(2)49-59(56,58-32-11-5-4-6-12-32)39(45)28-14-17-37-30(22-28)23-38(60-37)40(52)48-35-13-7-10-31-15-16-36(51(31)41(35)53)42(54)50-26-33(29-9-8-20-47-25-29)34(24-46)44(50)18-19-44/h4-6,8-9,11-12,14,17,20,22-23,25,27,31,33-36,39H,3,7,10,13,15-16,18-19,21,26H2,1-2H3,(H,48,52)(H,49,56)/t27-,31-,33-,34?,35?,36-,39-,59?/m0/s1
• InChIKey: NIGPNOGFVVMBAT-DUBGGUDOSA-N
• XLogP: 7.41
• TPSA: 171.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.94
LogP ≤ 5	7.41
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-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 168981858) is propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cccnc6)C(C#N)C56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NIGPNOGFVVMBAT-DUBGGUDOSA-N. The full InChI is InChI=1S/C44H48FN6O7PS/c1-3-21-57-43(55)27(2)49-59(56,58-32-11-5-4-6-12-32)39(45)28-14-17-37-30(22-28)23-38(60-37)40(52)48-35-13-7-10-31-15-16-36(51(31)41(35)53)42(54)50-26-33(29-9-8-20-47-25-29)34(24-46)44(50)18-19-44/h4-6,8-9,11-12,14,17,20,22-23,25,27,31,33-36,39H,3,7,10,13,15-16,18-19,21,26H2,1-2H3,(H,48,52)(H,49,56)/t27-,31-,33-,34?,35?,36-,39-,59?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 854.94 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R)-7-cyano-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168981858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).