propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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

C49H56FN6O7PS — CID 168981200

IUPACpropyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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]3CC[C@H](N4CCC4)C[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C49H56FN6O7PS/c1-3-25-62-48(60)31(2)53-64(61,63-37-13-8-5-9-14-37)44(50)33-15-20-42-34(26-33)27-43(65-42)45(57)52-40-18-16-35(54-23-10-24-54)28-36-17-19-41(56(36)46(40)58)47(59)55-30-38(32-11-6-4-7-12-32)39(29-51)49(55)21-22-49/h4-9,11-15,20,26-27,31,35-36,38-41,44H,3,10,16-19,21-25,28,30H2,1-2H3,(H,52,57)(H,53,61)/t31-,35-,36+,38-,39-,40-,41-,44+,64?/m0/s1
InChIKeyNKEAQRUZGRLFKM-VLQIFJCSSA-N
MW923.06 g/mol
LogP8.09
Rot. Bonds14

About propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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 168981200) has the molecular formula C49H56FN6O7PS and a molecular weight of 923.06 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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 CID168981200
Molecular FormulaC49H56FN6O7PS
Molecular Weight923.06 g/mol
Exact Mass922.37
IUPAC Namepropyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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]3CC[C@H](N4CCC4)C[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C49H56FN6O7PS/c1-3-25-62-48(60)31(2)53-64(61,63-37-13-8-5-9-14-37)44(50)33-15-20-42-34(26-33)27-43(65-42)45(57)52-40-18-16-35(54-23-10-24-54)28-36-17-19-41(56(36)46(40)58)47(59)55-30-38(32-11-6-4-7-12-32)39(29-51)49(55)21-22-49/h4-9,11-15,20,26-27,31,35-36,38-41,44H,3,10,16-19,21-25,28,30H2,1-2H3,(H,52,57)(H,53,61)/t31-,35-,36+,38-,39-,40-,41-,44+,64?/m0/s1
InChIKeyNKEAQRUZGRLFKM-VLQIFJCSSA-N
XLogP8.09
TPSA161.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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 168981200) is propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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]3CC[C@H](N4CCC4)C[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,9S,10aR)-9-(azetidin-1-yl)-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 NKEAQRUZGRLFKM-VLQIFJCSSA-N. The full InChI is InChI=1S/C49H56FN6O7PS/c1-3-25-62-48(60)31(2)53-64(61,63-37-13-8-5-9-14-37)44(50)33-15-20-42-34(26-33)27-43(65-42)45(57)52-40-18-16-35(54-23-10-24-54)28-36-17-19-41(56(36)46(40)58)47(59)55-30-38(32-11-6-4-7-12-32)39(29-51)49(55)21-22-49/h4-9,11-15,20,26-27,31,35-36,38-41,44H,3,10,16-19,21-25,28,30H2,1-2H3,(H,52,57)(H,53,61)/t31-,35-,36+,38-,39-,40-,41-,44+,64?/m0/s1.
What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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,9S,10aR)-9-(azetidin-1-yl)-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 923.06 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-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 168981200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).