[[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

C33H35F2N4O6PS — CID 168980804

IUPAC[[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
SMILESN#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)CC1c1ccccc1
InChIInChI=1S/C33H35F2N4O6PS/c34-33(35,46(43,44)45)23-11-14-28-21(15-23)16-29(47-28)30(40)37-26-10-6-2-5-9-24-12-13-27(39(24)31(26)41)32(42)38-18-22(17-36)25(19-38)20-7-3-1-4-8-20/h1,3-4,7-8,11,14-16,22,24-27H,2,5-6,9-10,12-13,18-19H2,(H,37,40)(H2,43,44,45)/t22-,24-,25?,26-,27-/m0/s1
InChIKeyNGFHZNRJKINKPV-ICZDCTAHSA-N
MW684.70 g/mol
LogP5.32
Rot. Bonds6

About [[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

[[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 (PubChem CID 168980804) has the molecular formula C33H35F2N4O6PS and a molecular weight of 684.70 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID168980804
Molecular FormulaC33H35F2N4O6PS
Molecular Weight684.70 g/mol
Exact Mass684.20
IUPAC Name[[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
SMILESN#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)CC1c1ccccc1
InChIInChI=1S/C33H35F2N4O6PS/c34-33(35,46(43,44)45)23-11-14-28-21(15-23)16-29(47-28)30(40)37-26-10-6-2-5-9-24-12-13-27(39(24)31(26)41)32(42)38-18-22(17-36)25(19-38)20-7-3-1-4-8-20/h1,3-4,7-8,11,14-16,22,24-27H,2,5-6,9-10,12-13,18-19H2,(H,37,40)(H2,43,44,45)/t22-,24-,25?,26-,27-/m0/s1
InChIKeyNGFHZNRJKINKPV-ICZDCTAHSA-N
XLogP5.32
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is N#C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)CC1c1ccccc1.
What is the InChIKey of [[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?
The InChIKey is NGFHZNRJKINKPV-ICZDCTAHSA-N. The full InChI is InChI=1S/C33H35F2N4O6PS/c34-33(35,46(43,44)45)23-11-14-28-21(15-23)16-29(47-28)30(40)37-26-10-6-2-5-9-24-12-13-27(39(24)31(26)41)32(42)38-18-22(17-36)25(19-38)20-7-3-1-4-8-20/h1,3-4,7-8,11,14-16,22,24-27H,2,5-6,9-10,12-13,18-19H2,(H,37,40)(H2,43,44,45)/t22-,24-,25?,26-,27-/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 684.70 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 168980804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).