[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C35H39F2N4O7P — CID 169170486

IUPAC[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3Cc3ccccc3)N2C(=O)C(NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C35H39F2N4O7P/c1-22(42)39-17-15-28-13-14-31(34(45)40-16-5-8-29(40)18-23-6-3-2-4-7-23)41(28)33(44)30(21-39)38-32(43)25-10-9-24-11-12-27(20-26(24)19-25)35(36,37)49(46,47)48/h2-4,6-7,9-12,19-20,28-31H,5,8,13-18,21H2,1H3,(H,38,43)(H2,46,47,48)/t28-,29+,30?,31+/m1/s1
InChIKeyHZJNASWILIERQV-MZYSEHNVSA-N
MW696.69 g/mol
LogP4.01
Rot. Bonds7

About [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 169170486) has the molecular formula C35H39F2N4O7P and a molecular weight of 696.69 g/mol. Its IUPAC name is [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID169170486
Molecular FormulaC35H39F2N4O7P
Molecular Weight696.69 g/mol
Exact Mass696.25
IUPAC Name[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3Cc3ccccc3)N2C(=O)C(NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C35H39F2N4O7P/c1-22(42)39-17-15-28-13-14-31(34(45)40-16-5-8-29(40)18-23-6-3-2-4-7-23)41(28)33(44)30(21-39)38-32(43)25-10-9-24-11-12-27(20-26(24)19-25)35(36,37)49(46,47)48/h2-4,6-7,9-12,19-20,28-31H,5,8,13-18,21H2,1H3,(H,38,43)(H2,46,47,48)/t28-,29+,30?,31+/m1/s1
InChIKeyHZJNASWILIERQV-MZYSEHNVSA-N
XLogP4.01
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.69
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 169170486) is [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3Cc3ccccc3)N2C(=O)C(NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1.
What is the InChIKey of [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is HZJNASWILIERQV-MZYSEHNVSA-N. The full InChI is InChI=1S/C35H39F2N4O7P/c1-22(42)39-17-15-28-13-14-31(34(45)40-16-5-8-29(40)18-23-6-3-2-4-7-23)41(28)33(44)30(21-39)38-32(43)25-10-9-24-11-12-27(20-26(24)19-25)35(36,37)49(46,47)48/h2-4,6-7,9-12,19-20,28-31H,5,8,13-18,21H2,1H3,(H,38,43)(H2,46,47,48)/t28-,29+,30?,31+/m1/s1.
What are the key properties of [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
[[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 696.69 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(8S,10aR)-3-acetyl-8-[(2S)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169170486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).