propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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

C46H55FN5O8PS — CID 168980504

IUPACpropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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)N5CC(c6ccn(C)c(=O)c6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H55FN5O8PS/c1-4-22-59-45(57)29(2)49-61(58,60-36-12-6-5-7-13-36)41(47)31-14-17-38-33(23-31)24-39(62-38)42(54)48-27-32-10-8-9-11-35-15-16-37(52(35)43(32)55)44(56)51-28-34(26-46(51)19-20-46)30-18-21-50(3)40(53)25-30/h5-7,12-14,17-18,21,23-25,29,32,34-35,37,41H,4,8-11,15-16,19-20,22,26-28H2,1-3H3,(H,48,54)(H,49,58)/t29-,32?,34?,35-,37-,41?,61?/m0/s1
InChIKeyPXPHAVFUFLXIGE-QTYUIMINSA-N
MW888.01 g/mol
LogP7.60
Rot. Bonds14

About propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[6-(1-methyl-2-oxo-4-pyridinyl)-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 168980504) has the molecular formula C46H55FN5O8PS and a molecular weight of 888.01 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[6-(1-methyl-2-oxo-4-pyridinyl)-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 CID168980504
Molecular FormulaC46H55FN5O8PS
Molecular Weight888.01 g/mol
Exact Mass887.35
IUPAC Namepropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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)N5CC(c6ccn(C)c(=O)c6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H55FN5O8PS/c1-4-22-59-45(57)29(2)49-61(58,60-36-12-6-5-7-13-36)41(47)31-14-17-38-33(23-31)24-39(62-38)42(54)48-27-32-10-8-9-11-35-15-16-37(52(35)43(32)55)44(56)51-28-34(26-46(51)19-20-46)30-18-21-50(3)40(53)25-30/h5-7,12-14,17-18,21,23-25,29,32,34-35,37,41H,4,8-11,15-16,19-20,22,26-28H2,1-3H3,(H,48,54)(H,49,58)/t29-,32?,34?,35-,37-,41?,61?/m0/s1
InChIKeyPXPHAVFUFLXIGE-QTYUIMINSA-N
XLogP7.60
TPSA156.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.01
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[6-(1-methyl-2-oxo-4-pyridinyl)-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 168980504) is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[6-(1-methyl-2-oxo-4-pyridinyl)-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)N5CC(c6ccn(C)c(=O)c6)CC56CC6)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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 PXPHAVFUFLXIGE-QTYUIMINSA-N. The full InChI is InChI=1S/C46H55FN5O8PS/c1-4-22-59-45(57)29(2)49-61(58,60-36-12-6-5-7-13-36)41(47)31-14-17-38-33(23-31)24-39(62-38)42(54)48-27-32-10-8-9-11-35-15-16-37(52(35)43(32)55)44(56)51-28-34(26-46(51)19-20-46)30-18-21-50(3)40(53)25-30/h5-7,12-14,17-18,21,23-25,29,32,34-35,37,41H,4,8-11,15-16,19-20,22,26-28H2,1-3H3,(H,48,54)(H,49,58)/t29-,32?,34?,35-,37-,41?,61?/m0/s1.
What are the key properties of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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-[6-(1-methyl-2-oxo-4-pyridinyl)-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 888.01 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[6-(1-methyl-2-oxo-4-pyridinyl)-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 168980504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).