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

C43H51FN5O9PS — CID 168981158

IUPACpropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5CCC(O)(c6ccn(C)c(=O)c6)C5)N4C3=O)cc2c1
InChIInChI=1S/C43H51FN5O9PS/c1-4-22-57-42(54)27(2)46-59(56,58-32-11-6-5-7-12-32)38(44)28-14-17-35-29(23-28)24-36(60-35)39(51)45-33-13-9-8-10-31-15-16-34(49(31)40(33)52)41(53)48-21-19-43(55,26-48)30-18-20-47(3)37(50)25-30/h5-7,11-12,14,17-18,20,23-25,27,31,33-34,38,55H,4,8-10,13,15-16,19,21-22,26H2,1-3H3,(H,45,51)(H,46,56)/t27-,31-,33?,34-,38?,43?,59?/m0/s1
InChIKeyZKFUTWVRDPCDSU-CKVGJEPBSA-N
MW863.95 g/mol
LogP5.92
Rot. Bonds13

About propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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 168981158) has the molecular formula C43H51FN5O9PS and a molecular weight of 863.95 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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 CID168981158
Molecular FormulaC43H51FN5O9PS
Molecular Weight863.95 g/mol
Exact Mass863.31
IUPAC Namepropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5CCC(O)(c6ccn(C)c(=O)c6)C5)N4C3=O)cc2c1
InChIInChI=1S/C43H51FN5O9PS/c1-4-22-57-42(54)27(2)46-59(56,58-32-11-6-5-7-12-32)38(44)28-14-17-35-29(23-28)24-36(60-35)39(51)45-33-13-9-8-10-31-15-16-34(49(31)40(33)52)41(53)48-21-19-43(55,26-48)30-18-20-47(3)37(50)25-30/h5-7,11-12,14,17-18,20,23-25,27,31,33-34,38,55H,4,8-10,13,15-16,19,21-22,26H2,1-3H3,(H,45,51)(H,46,56)/t27-,31-,33?,34-,38?,43?,59?/m0/s1
InChIKeyZKFUTWVRDPCDSU-CKVGJEPBSA-N
XLogP5.92
TPSA176.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.95
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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 168981158) is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5CCC(O)(c6ccn(C)c(=O)c6)C5)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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 ZKFUTWVRDPCDSU-CKVGJEPBSA-N. The full InChI is InChI=1S/C43H51FN5O9PS/c1-4-22-57-42(54)27(2)46-59(56,58-32-11-6-5-7-12-32)38(44)28-14-17-35-29(23-28)24-36(60-35)39(51)45-33-13-9-8-10-31-15-16-34(49(31)40(33)52)41(53)48-21-19-43(55,26-48)30-18-20-47(3)37(50)25-30/h5-7,11-12,14,17-18,20,23-25,27,31,33-34,38,55H,4,8-10,13,15-16,19,21-22,26H2,1-3H3,(H,45,51)(H,46,56)/t27-,31-,33?,34-,38?,43?,59?/m0/s1.
What are the key properties of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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 863.95 g/mol, XLogP of 5.92, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[3-hydroxy-3-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-1-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 168981158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).