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

C48H55FN5O8PS — CID 168981094

IUPACpropyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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@@H](F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6cccc(OC)c6)[C@@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C48H55FN5O8PS/c1-4-23-61-47(58)30(2)52-63(59,62-36-14-6-5-7-15-36)43(49)32-17-20-41-34(24-32)26-42(64-41)44(55)51-28-33-11-8-9-13-35-18-19-40(54(35)45(33)56)46(57)53-29-38(39(27-50)48(53)21-22-48)31-12-10-16-37(25-31)60-3/h5-7,10,12,14-17,20,24-26,30,33,35,38-40,43H,4,8-9,11,13,18-19,21-23,28-29H2,1-3H3,(H,51,55)(H,52,59)/t30-,33?,35-,38+,39+,40-,43+,63?/m0/s1
InChIKeyJOFVTESIWPXRIP-NAXVQSQRSA-N
MW912.03 g/mol
LogP8.66
Rot. Bonds15

About propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 168981094) has the molecular formula C48H55FN5O8PS and a molecular weight of 912.03 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 CID168981094
Molecular FormulaC48H55FN5O8PS
Molecular Weight912.03 g/mol
Exact Mass911.35
IUPAC Namepropyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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@@H](F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6cccc(OC)c6)[C@@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C48H55FN5O8PS/c1-4-23-61-47(58)30(2)52-63(59,62-36-14-6-5-7-15-36)43(49)32-17-20-41-34(24-32)26-42(64-41)44(55)51-28-33-11-8-9-13-35-18-19-40(54(35)45(33)56)46(57)53-29-38(39(27-50)48(53)21-22-48)31-12-10-16-37(25-31)60-3/h5-7,10,12,14-17,20,24-26,30,33,35,38-40,43H,4,8-9,11,13,18-19,21-23,28-29H2,1-3H3,(H,51,55)(H,52,59)/t30-,33?,35-,38+,39+,40-,43+,63?/m0/s1
InChIKeyJOFVTESIWPXRIP-NAXVQSQRSA-N
XLogP8.66
TPSA167.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.03
LogP ≤ 58.66
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,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 168981094) is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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@@H](F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6cccc(OC)c6)[C@@H](C#N)C56CC6)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 JOFVTESIWPXRIP-NAXVQSQRSA-N. The full InChI is InChI=1S/C48H55FN5O8PS/c1-4-23-61-47(58)30(2)52-63(59,62-36-14-6-5-7-15-36)43(49)32-17-20-41-34(24-32)26-42(64-41)44(55)51-28-33-11-8-9-13-35-18-19-40(54(35)45(33)56)46(57)53-29-38(39(27-50)48(53)21-22-48)31-12-10-16-37(25-31)60-3/h5-7,10,12,14-17,20,24-26,30,33,35,38-40,43H,4,8-9,11,13,18-19,21-23,28-29H2,1-3H3,(H,51,55)(H,52,59)/t30-,33?,35-,38+,39+,40-,43+,63?/m0/s1.
What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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-[[[(R)-[2-[[(3S,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 912.03 g/mol, XLogP of 8.66, 15 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,10aS)-3-[(6S,7R)-7-cyano-6-(3-methoxyphenyl)-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 168981094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).