propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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

C46H50ClFN5O7PS — CID 170048944

About propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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 170048944) has the molecular formula C46H50ClFN5O7PS and a molecular weight of 902.43 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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: 170048944
• Molecular Formula: C46H50ClFN5O7PS
• Molecular Weight: 902.43 g/mol
• Exact Mass: 901.28
• IUPAC Name: propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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)N5C[C@@H](c6cccc(Cl)c6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C46H50ClFN5O7PS/c1-3-22-59-45(57)28(2)51-61(58,60-34-13-5-4-6-14-34)41(48)30-16-19-39-31(23-30)25-40(62-39)42(54)50-37-15-8-7-12-33-17-18-38(53(33)43(37)55)44(56)52-27-35(29-10-9-11-32(47)24-29)36(26-49)46(52)20-21-46/h4-6,9-11,13-14,16,19,23-25,28,33,35-38,41H,3,7-8,12,15,17-18,20-22,27H2,1-2H3,(H,50,54)(H,51,58)/t28-,33-,35-,36-,37?,38-,41+,61?/m0/s1
• InChIKey: VBMMCWFXTJIAOI-OFTNIBENSA-N
• XLogP: 9.06
• TPSA: 158.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.43
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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 170048944) is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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)N5C[C@@H](c6cccc(Cl)c6)[C@H](C#N)C56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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 VBMMCWFXTJIAOI-OFTNIBENSA-N. The full InChI is InChI=1S/C46H50ClFN5O7PS/c1-3-22-59-45(57)28(2)51-61(58,60-34-13-5-4-6-14-34)41(48)30-16-19-39-31(23-30)25-40(62-39)42(54)50-37-15-8-7-12-33-17-18-38(53(33)43(37)55)44(56)52-27-35(29-10-9-11-32(47)24-29)36(26-49)46(52)20-21-46/h4-6,9-11,13-14,16,19,23-25,28,33,35-38,41H,3,7-8,12,15,17-18,20-22,27H2,1-2H3,(H,50,54)(H,51,58)/t28-,33-,35-,36-,37?,38-,41+,61?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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 902.43 g/mol, XLogP of 9.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6R,7S)-6-(3-chlorophenyl)-7-cyano-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 170048944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).