propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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

C47H50FN6O7PS — CID 168980921

About propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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 168980921) has the molecular formula C47H50FN6O7PS and a molecular weight of 892.99 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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: 168980921
• Molecular Formula: C47H50FN6O7PS
• Molecular Weight: 892.99 g/mol
• Exact Mass: 892.32
• IUPAC Name: propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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@@H](F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccc(C#N)c6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C47H50FN6O7PS/c1-3-22-60-46(58)29(2)52-62(59,61-35-13-5-4-6-14-35)42(48)32-16-19-40-33(24-32)25-41(63-40)43(55)51-38-15-8-7-12-34-17-18-39(54(34)44(38)56)45(57)53-28-36(37(27-50)47(53)20-21-47)31-11-9-10-30(23-31)26-49/h4-6,9-11,13-14,16,19,23-25,29,34,36-39,42H,3,7-8,12,15,17-18,20-22,28H2,1-2H3,(H,51,55)(H,52,59)/t29-,34-,36?,37-,38?,39-,42+,62?/m0/s1
• InChIKey: YNEATCZQEBXDKP-NJZTWNKJSA-N
• XLogP: 8.27
• TPSA: 181.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.99
LogP ≤ 5	8.27
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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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 168980921) is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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@@H](F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccc(C#N)c6)[C@H](C#N)C56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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 YNEATCZQEBXDKP-NJZTWNKJSA-N. The full InChI is InChI=1S/C47H50FN6O7PS/c1-3-22-60-46(58)29(2)52-62(59,61-35-13-5-4-6-14-35)42(48)32-16-19-40-33(24-32)25-41(63-40)43(55)51-38-15-8-7-12-34-17-18-39(54(34)44(38)56)45(57)53-28-36(37(27-50)47(53)20-21-47)31-11-9-10-30(23-31)26-49/h4-6,9-11,13-14,16,19,23-25,29,34,36-39,42H,3,7-8,12,15,17-18,20-22,28H2,1-2H3,(H,51,55)(H,52,59)/t29-,34-,36?,37-,38?,39-,42+,62?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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 892.99 g/mol, XLogP of 8.27, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(7S)-7-cyano-6-(3-cyanophenyl)-4-azaspiro[2.4]heptane-4-carbonyl]-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 168980921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).