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

C47H53FN5O8PS — CID 168981029

About propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 168981029) has the molecular formula C47H53FN5O8PS and a molecular weight of 898.01 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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: 168981029
• Molecular Formula: C47H53FN5O8PS
• Molecular Weight: 898.01 g/mol
• Exact Mass: 897.33
• IUPAC Name: propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6cccc(OC)c6)[C@@H](C#N)C56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C47H53FN5O8PS/c1-4-23-60-46(57)29(2)51-62(58,61-34-13-6-5-7-14-34)42(48)31-17-20-40-32(24-31)26-41(63-40)43(54)50-38-16-9-8-12-33-18-19-39(53(33)44(38)55)45(56)52-28-36(37(27-49)47(52)21-22-47)30-11-10-15-35(25-30)59-3/h5-7,10-11,13-15,17,20,24-26,29,33,36-39,42H,4,8-9,12,16,18-19,21-23,28H2,1-3H3,(H,50,54)(H,51,58)/t29-,33-,36+,37+,38?,39-,42?,62?/m0/s1
• InChIKey: DFAJASJEKWJDDA-UZTBRJEKSA-N
• XLogP: 8.41
• TPSA: 167.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.01
LogP ≤ 5	8.41
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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 168981029) is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6cccc(OC)c6)[C@@H](C#N)C56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 DFAJASJEKWJDDA-UZTBRJEKSA-N. The full InChI is InChI=1S/C47H53FN5O8PS/c1-4-23-60-46(57)29(2)51-62(58,61-34-13-6-5-7-14-34)42(48)31-17-20-40-32(24-31)26-41(63-40)43(54)50-38-16-9-8-12-33-18-19-39(53(33)44(38)55)45(56)52-28-36(37(27-49)47(52)21-22-47)30-11-10-15-35(25-30)59-3/h5-7,10-11,13-15,17,20,24-26,29,33,36-39,42H,4,8-9,12,16,18-19,21-23,28H2,1-3H3,(H,50,54)(H,51,58)/t29-,33-,36+,37+,38?,39-,42?,62?/m0/s1.

What are the key properties of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 898.01 g/mol, XLogP of 8.41, 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,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 168981029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).