propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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

C44H50FN6O8PS — CID 168980959

IUPACpropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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)N5C[C@H](c6ccn(C)c(=O)c6)[C@@H](C#N)C5)N4C3=O)cc2c1
InChIInChI=1S/C44H50FN6O8PS/c1-4-20-58-44(56)27(2)48-60(57,59-33-11-6-5-7-12-33)40(45)29-14-17-37-30(21-29)22-38(61-37)41(53)47-35-13-9-8-10-32-15-16-36(51(32)42(35)54)43(55)50-25-31(24-46)34(26-50)28-18-19-49(3)39(52)23-28/h5-7,11-12,14,17-19,21-23,27,31-32,34-36,40H,4,8-10,13,15-16,20,25-26H2,1-3H3,(H,47,53)(H,48,57)/t27-,31-,32-,34+,35?,36-,40?,60?/m0/s1
InChIKeyQVHIHFKHGCBSQP-GVVGMPKOSA-N
MW872.96 g/mol
LogP6.57
Rot. Bonds13

About propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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 168980959) has the molecular formula C44H50FN6O8PS and a molecular weight of 872.96 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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 CID168980959
Molecular FormulaC44H50FN6O8PS
Molecular Weight872.96 g/mol
Exact Mass872.31
IUPAC Namepropyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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)N5C[C@H](c6ccn(C)c(=O)c6)[C@@H](C#N)C5)N4C3=O)cc2c1
InChIInChI=1S/C44H50FN6O8PS/c1-4-20-58-44(56)27(2)48-60(57,59-33-11-6-5-7-12-33)40(45)29-14-17-37-30(21-29)22-38(61-37)41(53)47-35-13-9-8-10-32-15-16-36(51(32)42(35)54)43(55)50-25-31(24-46)34(26-50)28-18-19-49(3)39(52)23-28/h5-7,11-12,14,17-19,21-23,27,31-32,34-36,40H,4,8-10,13,15-16,20,25-26H2,1-3H3,(H,47,53)(H,48,57)/t27-,31-,32-,34+,35?,36-,40?,60?/m0/s1
InChIKeyQVHIHFKHGCBSQP-GVVGMPKOSA-N
XLogP6.57
TPSA180.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.96
LogP ≤ 56.57
H-Bond Donors ≤ 52
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-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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 168980959) is propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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)N5C[C@H](c6ccn(C)c(=O)c6)[C@@H](C#N)C5)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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 QVHIHFKHGCBSQP-GVVGMPKOSA-N. The full InChI is InChI=1S/C44H50FN6O8PS/c1-4-20-58-44(56)27(2)48-60(57,59-33-11-6-5-7-12-33)40(45)29-14-17-37-30(21-29)22-38(61-37)41(53)47-35-13-9-8-10-32-15-16-36(51(32)42(35)54)43(55)50-25-31(24-46)34(26-50)28-18-19-49(3)39(52)23-28/h5-7,11-12,14,17-19,21-23,27,31-32,34-36,40H,4,8-10,13,15-16,20,25-26H2,1-3H3,(H,47,53)(H,48,57)/t27-,31-,32-,34+,35?,36-,40?,60?/m0/s1.
What are the key properties of propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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-[(3R,4S)-3-cyano-4-(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 872.96 g/mol, XLogP of 6.57, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-4-(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 168980959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).