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

C46H51FN5O7PS — CID 176806406

IUPACpropyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H51FN5O7PS/c1-3-24-58-45(56)29(2)50-60(57,59-34-15-8-5-9-16-34)41(47)31-18-21-39-32(25-31)26-40(61-39)42(53)49-37-17-11-10-14-33-19-20-38(52(33)43(37)54)44(55)51-28-35(30-12-6-4-7-13-30)36(27-48)46(51)22-23-46/h4-9,12-13,15-16,18,21,25-26,29,33,35-38,41H,3,10-11,14,17,19-20,22-24,28H2,1-2H3,(H,49,53)(H,50,57)/t29-,33-,35-,36-,37-,38-,41+,60?/m0/s1
InChIKeySQOVUPIEHCIGDS-HUYPTZFYSA-N
MW867.98 g/mol
LogP8.40
Rot. Bonds13

About propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 176806406) has the molecular formula C46H51FN5O7PS and a molecular weight of 867.98 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 Namepropyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 CID176806406
Molecular FormulaC46H51FN5O7PS
Molecular Weight867.98 g/mol
Exact Mass867.32
IUPAC Namepropyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H51FN5O7PS/c1-3-24-58-45(56)29(2)50-60(57,59-34-15-8-5-9-16-34)41(47)31-18-21-39-32(25-31)26-40(61-39)42(53)49-37-17-11-10-14-33-19-20-38(52(33)43(37)54)44(55)51-28-35(30-12-6-4-7-13-30)36(27-48)46(51)22-23-46/h4-9,12-13,15-16,18,21,25-26,29,33,35-38,41H,3,10-11,14,17,19-20,22-24,28H2,1-2H3,(H,49,53)(H,50,57)/t29-,33-,35-,36-,37-,38-,41+,60?/m0/s1
InChIKeySQOVUPIEHCIGDS-HUYPTZFYSA-N
XLogP8.40
TPSA158.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.98
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 176806406) is propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 SQOVUPIEHCIGDS-HUYPTZFYSA-N. The full InChI is InChI=1S/C46H51FN5O7PS/c1-3-24-58-45(56)29(2)50-60(57,59-34-15-8-5-9-16-34)41(47)31-18-21-39-32(25-31)26-40(61-39)42(53)49-37-17-11-10-14-33-19-20-38(52(33)43(37)54)44(55)51-28-35(30-12-6-4-7-13-30)36(27-48)46(51)22-23-46/h4-9,12-13,15-16,18,21,25-26,29,33,35-38,41H,3,10-11,14,17,19-20,22-24,28H2,1-2H3,(H,49,53)(H,50,57)/t29-,33-,35-,36-,37-,38-,41+,60?/m0/s1.
What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 867.98 g/mol, XLogP of 8.40, 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,6S,10aS)-3-[(6R,7S)-7-cyano-6-phenyl-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 176806406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).