[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C32H33F2N4O7PS — CID 170031122

IUPAC[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESN#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CC[C@H](O)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H33F2N4O7PS/c33-32(34,46(43,44)45)21-6-11-27-19(12-21)13-28(47-27)29(40)36-25-14-23(39)9-7-22-8-10-26(38(22)30(25)41)31(42)37-16-20(15-35)24(17-37)18-4-2-1-3-5-18/h1-6,11-13,20,22-26,39H,7-10,14,16-17H2,(H,36,40)(H2,43,44,45)/t20-,22-,23-,24+,25-,26-/m0/s1
InChIKeyOYJBHKXWMZBPQT-FNAYAPLWSA-N
MW686.67 g/mol
LogP3.90
Rot. Bonds6

About [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170031122) has the molecular formula C32H33F2N4O7PS and a molecular weight of 686.67 g/mol. Its IUPAC name is [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID170031122
Molecular FormulaC32H33F2N4O7PS
Molecular Weight686.67 g/mol
Exact Mass686.18
IUPAC Name[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESN#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CC[C@H](O)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H33F2N4O7PS/c33-32(34,46(43,44)45)21-6-11-27-19(12-21)13-28(47-27)29(40)36-25-14-23(39)9-7-22-8-10-26(38(22)30(25)41)31(42)37-16-20(15-35)24(17-37)18-4-2-1-3-5-18/h1-6,11-13,20,22-26,39H,7-10,14,16-17H2,(H,36,40)(H2,43,44,45)/t20-,22-,23-,24+,25-,26-/m0/s1
InChIKeyOYJBHKXWMZBPQT-FNAYAPLWSA-N
XLogP3.90
TPSA171.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.67
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[2-[[(3S,6S,11aS)-3-[(3R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168980804
[[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176768534
[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 178069763
[[2-[[(1R,3S,6S,11aS)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-1-hydroxy-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176805900
[[2-[[(3S,6S,9Z,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176806265
[[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170032588
[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-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 176805625
[[2-[[(3S,6S,10aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170033404
[[2-[[(3S,6S,10aR)-3-[(3R,4S)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-10-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170033010
[(R)-[2-[[(5S,8S,10aR)-8-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176768593
[[2-[[(3S,10aS)-3-[(3S,4R)-3-cyano-4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butoxy]phenyl]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]-difluoromethyl]phosphonic acid
CID 172584836
[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176806404

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170031122) is [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is N#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CC[C@H](O)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1.
What is the InChIKey of [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is OYJBHKXWMZBPQT-FNAYAPLWSA-N. The full InChI is InChI=1S/C32H33F2N4O7PS/c33-32(34,46(43,44)45)21-6-11-27-19(12-21)13-28(47-27)29(40)36-25-14-23(39)9-7-22-8-10-26(38(22)30(25)41)31(42)37-16-20(15-35)24(17-37)18-4-2-1-3-5-18/h1-6,11-13,20,22-26,39H,7-10,14,16-17H2,(H,36,40)(H2,43,44,45)/t20-,22-,23-,24+,25-,26-/m0/s1.
What are the key properties of [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 686.67 g/mol, XLogP of 3.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170031122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).