[[2-[[(3S,6S,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]phosphonic acid

C31H36FN4O8PS — CID 176806210

IUPAC[[2-[[(3S,6S,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]phosphonic acid
SMILESCn1ccc(C2(O)CCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5cc6cc(C(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)cc1=O
InChIInChI=1S/C31H36FN4O8PS/c1-34-12-10-20(16-26(34)37)31(41)11-13-35(17-31)30(40)23-8-7-21-4-2-3-5-22(29(39)36(21)23)33-28(38)25-15-19-14-18(6-9-24(19)46-25)27(32)45(42,43)44/h6,9-10,12,14-16,21-23,27,41H,2-5,7-8,11,13,17H2,1H3,(H,33,38)(H2,42,43,44)/t21-,22-,23-,27?,31?/m0/s1
InChIKeyMYLNCIGTCUUQLL-XSTDHOMKSA-N
MW674.69 g/mol
LogP2.90
Rot. Bonds6

About [[2-[[(3S,6S,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]phosphonic acid

[[2-[[(3S,6S,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]phosphonic acid (PubChem CID 176806210) has the molecular formula C31H36FN4O8PS and a molecular weight of 674.69 g/mol. Its IUPAC name is [[2-[[(3S,6S,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]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6S,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]phosphonic acid
PubChem CID176806210
Molecular FormulaC31H36FN4O8PS
Molecular Weight674.69 g/mol
Exact Mass674.20
IUPAC Name[[2-[[(3S,6S,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]phosphonic acid
SMILESCn1ccc(C2(O)CCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5cc6cc(C(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)cc1=O
InChIInChI=1S/C31H36FN4O8PS/c1-34-12-10-20(16-26(34)37)31(41)11-13-35(17-31)30(40)23-8-7-21-4-2-3-5-22(29(39)36(21)23)33-28(38)25-15-19-14-18(6-9-24(19)46-25)27(32)45(42,43)44/h6,9-10,12,14-16,21-23,27,41H,2-5,7-8,11,13,17H2,1H3,(H,33,38)(H2,42,43,44)/t21-,22-,23-,27?,31?/m0/s1
InChIKeyMYLNCIGTCUUQLL-XSTDHOMKSA-N
XLogP2.90
TPSA169.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.69
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,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]phosphonic acid?
The IUPAC name of [[2-[[(3S,6S,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]phosphonic acid (CID 176806210) is [[2-[[(3S,6S,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]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6S,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]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6S,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]phosphonic acid is Cn1ccc(C2(O)CCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5cc6cc(C(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)cc1=O.
What is the InChIKey of [[2-[[(3S,6S,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]phosphonic acid?
The InChIKey is MYLNCIGTCUUQLL-XSTDHOMKSA-N. The full InChI is InChI=1S/C31H36FN4O8PS/c1-34-12-10-20(16-26(34)37)31(41)11-13-35(17-31)30(40)23-8-7-21-4-2-3-5-22(29(39)36(21)23)33-28(38)25-15-19-14-18(6-9-24(19)46-25)27(32)45(42,43)44/h6,9-10,12,14-16,21-23,27,41H,2-5,7-8,11,13,17H2,1H3,(H,33,38)(H2,42,43,44)/t21-,22-,23-,27?,31?/m0/s1.
What are the key properties of [[2-[[(3S,6S,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]phosphonic acid?
[[2-[[(3S,6S,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]phosphonic acid has a molecular weight of 674.69 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6S,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]phosphonic acid is sourced from PubChem (CID 176806210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).