[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid

C34H36FN4O6PS — CID 176806338

IUPAC[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid
SMILESN#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
InChIInChI=1S/C34H36FN4O6PS/c35-30(46(43,44)45)21-10-13-28-22(16-21)17-29(47-28)31(40)37-26-9-5-4-8-23-11-12-27(39(23)32(26)41)33(42)38-19-24(20-6-2-1-3-7-20)25(18-36)34(38)14-15-34/h1-3,6-7,10,13,16-17,23-27,30H,4-5,8-9,11-12,14-15,19H2,(H,37,40)(H2,43,44,45)/t23-,24+,25+,26-,27-,30+/m0/s1
InChIKeyYPCNCRSGUZRQLT-OGQYGNOLSA-N
MW678.72 g/mol
LogP5.38
Rot. Bonds6

About [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid

[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid (PubChem CID 176806338) has the molecular formula C34H36FN4O6PS and a molecular weight of 678.72 g/mol. Its IUPAC name is [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid.

Molecular Properties

Compound Name[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid
PubChem CID176806338
Molecular FormulaC34H36FN4O6PS
Molecular Weight678.72 g/mol
Exact Mass678.21
IUPAC Name[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid
SMILESN#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
InChIInChI=1S/C34H36FN4O6PS/c35-30(46(43,44)45)21-10-13-28-22(16-21)17-29(47-28)31(40)37-26-9-5-4-8-23-11-12-27(39(23)32(26)41)33(42)38-19-24(20-6-2-1-3-7-20)25(18-36)34(38)14-15-34/h1-3,6-7,10,13,16-17,23-27,30H,4-5,8-9,11-12,14-15,19H2,(H,37,40)(H2,43,44,45)/t23-,24+,25+,26-,27-,30+/m0/s1
InChIKeyYPCNCRSGUZRQLT-OGQYGNOLSA-N
XLogP5.38
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid?
The IUPAC name of [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid (CID 176806338) is [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid.
What is the SMILES notation for [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid?
The canonical SMILES for [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid is N#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cc5cc([C@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2.
What is the InChIKey of [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid?
The InChIKey is YPCNCRSGUZRQLT-OGQYGNOLSA-N. The full InChI is InChI=1S/C34H36FN4O6PS/c35-30(46(43,44)45)21-10-13-28-22(16-21)17-29(47-28)31(40)37-26-9-5-4-8-23-11-12-27(39(23)32(26)41)33(42)38-19-24(20-6-2-1-3-7-20)25(18-36)34(38)14-15-34/h1-3,6-7,10,13,16-17,23-27,30H,4-5,8-9,11-12,14-15,19H2,(H,37,40)(H2,43,44,45)/t23-,24+,25+,26-,27-,30+/m0/s1.
What are the key properties of [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid?
[(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid has a molecular weight of 678.72 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[2-[[(3S,6S,10aS)-3-[(6S,7R)-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]phosphonic acid is sourced from PubChem (CID 176806338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).