[[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C35H38F2N5O6P — CID 169170473

IUPAC[[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)N3C[C@H](c4ccccc4)[C@@H](C#N)C3)N2C(=O)C(NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C35H38F2N5O6P/c1-2-40-15-14-28-12-13-31(34(45)41-19-26(18-38)29(20-41)23-6-4-3-5-7-23)42(28)33(44)30(21-40)39-32(43)24-9-8-22-10-11-27(17-25(22)16-24)35(36,37)49(46,47)48/h3-11,16-17,26,28-31H,2,12-15,19-21H2,1H3,(H,39,43)(H2,46,47,48)/t26-,28+,29+,30?,31-/m0/s1
InChIKeyHAGOBCHHLSDLLM-CHMYNQRVSA-N
MW693.69 g/mol
LogP4.02
Rot. Bonds7

About [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 169170473) has the molecular formula C35H38F2N5O6P and a molecular weight of 693.69 g/mol. Its IUPAC name is [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID169170473
Molecular FormulaC35H38F2N5O6P
Molecular Weight693.69 g/mol
Exact Mass693.25
IUPAC Name[[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)N3C[C@H](c4ccccc4)[C@@H](C#N)C3)N2C(=O)C(NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C35H38F2N5O6P/c1-2-40-15-14-28-12-13-31(34(45)41-19-26(18-38)29(20-41)23-6-4-3-5-7-23)42(28)33(44)30(21-40)39-32(43)24-9-8-22-10-11-27(17-25(22)16-24)35(36,37)49(46,47)48/h3-11,16-17,26,28-31H,2,12-15,19-21H2,1H3,(H,39,43)(H2,46,47,48)/t26-,28+,29+,30?,31-/m0/s1
InChIKeyHAGOBCHHLSDLLM-CHMYNQRVSA-N
XLogP4.02
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.69
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 169170473) is [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid is CCN1CC[C@H]2CC[C@@H](C(=O)N3C[C@H](c4ccccc4)[C@@H](C#N)C3)N2C(=O)C(NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1.
What is the InChIKey of [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is HAGOBCHHLSDLLM-CHMYNQRVSA-N. The full InChI is InChI=1S/C35H38F2N5O6P/c1-2-40-15-14-28-12-13-31(34(45)41-19-26(18-38)29(20-41)23-6-4-3-5-7-23)42(28)33(44)30(21-40)39-32(43)24-9-8-22-10-11-27(17-25(22)16-24)35(36,37)49(46,47)48/h3-11,16-17,26,28-31H,2,12-15,19-21H2,1H3,(H,39,43)(H2,46,47,48)/t26-,28+,29+,30?,31-/m0/s1.
What are the key properties of [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
[[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 693.69 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(8S,10aR)-8-[(3R,4S)-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169170473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).