benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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

C53H59F3N5O7PS — CID 178108351

About benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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

benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 178108351) has the molecular formula C53H59F3N5O7PS and a molecular weight of 998.12 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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: benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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: 178108351
• Molecular Formula: C53H59F3N5O7PS
• Molecular Weight: 998.12 g/mol
• Exact Mass: 997.38
• IUPAC Name: benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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: C[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NC3CC[C@H](N(C)CCC(F)F)C[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)CC56CC6)N4C3=O)cc2c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C53H59F3N5O7PS/c1-34(52(65)67-33-35-12-6-3-7-13-35)58-69(66,68-42-16-10-5-11-17-42)48(56)37-18-23-45-38(28-37)29-46(70-45)49(62)57-43-21-19-40(59(2)27-24-47(54)55)30-41-20-22-44(61(41)50(43)63)51(64)60-32-39(31-53(60)25-26-53)36-14-8-4-9-15-36/h3-18,23,28-29,34,39-41,43-44,47-48H,19-22,24-27,30-33H2,1-2H3,(H,57,62)(H,58,66)/t34-,39+,40-,41+,43?,44-,48+,69?/m0/s1
• InChIKey: VRMCNBJYEWJYNX-KZPHTKLKSA-N
• XLogP: 10.01
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.12
LogP ≤ 5	10.01
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 benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 178108351) is benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 C[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NC3CC[C@H](N(C)CCC(F)F)C[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)CC56CC6)N4C3=O)cc2c1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 VRMCNBJYEWJYNX-KZPHTKLKSA-N. The full InChI is InChI=1S/C53H59F3N5O7PS/c1-34(52(65)67-33-35-12-6-3-7-13-35)58-69(66,68-42-16-10-5-11-17-42)48(56)37-18-23-45-38(28-37)29-46(70-45)49(62)57-43-21-19-40(59(2)27-24-47(54)55)30-41-20-22-44(61(41)50(43)63)51(64)60-32-39(31-53(60)25-26-53)36-14-8-4-9-15-36/h3-18,23,28-29,34,39-41,43-44,47-48H,19-22,24-27,30-33H2,1-2H3,(H,57,62)(H,58,66)/t34-,39+,40-,41+,43?,44-,48+,69?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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?

benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 998.12 g/mol, XLogP of 10.01, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-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 178108351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).