propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C47H53FN5O7PS — CID 168980862

IUPACpropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)C(C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C47H53FN5O7PS/c1-3-24-59-46(57)30(2)51-61(58,60-36-16-8-5-9-17-36)42(48)32-18-21-40-34(25-32)26-41(62-40)43(54)50-28-33-14-10-11-15-35-19-20-39(53(35)44(33)55)45(56)52-29-37(31-12-6-4-7-13-31)38(27-49)47(52)22-23-47/h4-9,12-13,16-18,21,25-26,30,33,35,37-39,42H,3,10-11,14-15,19-20,22-24,28-29H2,1-2H3,(H,50,54)(H,51,58)/t30-,33?,35-,37-,38?,39-,42?,61?/m0/s1
InChIKeySUIAZIZITJVKAJ-STHTYJPZSA-N
MW882.01 g/mol
LogP8.65
Rot. Bonds14

About propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 168980862) has the molecular formula C47H53FN5O7PS and a molecular weight of 882.01 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID168980862
Molecular FormulaC47H53FN5O7PS
Molecular Weight882.01 g/mol
Exact Mass881.34
IUPAC Namepropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)C(C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C47H53FN5O7PS/c1-3-24-59-46(57)30(2)51-61(58,60-36-16-8-5-9-17-36)42(48)32-18-21-40-34(25-32)26-41(62-40)43(54)50-28-33-14-10-11-15-35-19-20-39(53(35)44(33)55)45(56)52-29-37(31-12-6-4-7-13-31)38(27-49)47(52)22-23-47/h4-9,12-13,16-18,21,25-26,30,33,35,37-39,42H,3,10-11,14-15,19-20,22-24,28-29H2,1-2H3,(H,50,54)(H,51,58)/t30-,33?,35-,37-,38?,39-,42?,61?/m0/s1
InChIKeySUIAZIZITJVKAJ-STHTYJPZSA-N
XLogP8.65
TPSA158.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.01
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 168980862) is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)C(C#N)C56CC6)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SUIAZIZITJVKAJ-STHTYJPZSA-N. The full InChI is InChI=1S/C47H53FN5O7PS/c1-3-24-59-46(57)30(2)51-61(58,60-36-16-8-5-9-17-36)42(48)32-18-21-40-34(25-32)26-41(62-40)43(54)50-28-33-14-10-11-15-35-19-20-39(53(35)44(33)55)45(56)52-29-37(31-12-6-4-7-13-31)38(27-49)47(52)22-23-47/h4-9,12-13,16-18,21,25-26,30,33,35,37-39,42H,3,10-11,14-15,19-20,22-24,28-29H2,1-2H3,(H,50,54)(H,51,58)/t30-,33?,35-,37-,38?,39-,42?,61?/m0/s1.
What are the key properties of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 882.01 g/mol, XLogP of 8.65, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(6R)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).