[[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C29H33F2N6O7P — CID 176805737

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

[[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 176805737) has the molecular formula C29H33F2N6O7P and a molecular weight of 646.59 g/mol. Its IUPAC name is [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176805737
• Molecular Formula: C29H33F2N6O7P
• Molecular Weight: 646.59 g/mol
• Exact Mass: 646.21
• IUPAC Name: [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3C[C@@H](O)[C@H](n4ccnn4)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
• InChI: InChI=1S/C29H33F2N6O7P/c30-29(31,45(42,43)44)20-8-7-17-5-6-18(13-19(17)14-20)26(39)33-22-4-2-1-3-21-9-10-23(37(21)27(22)40)28(41)35-15-24(25(38)16-35)36-12-11-32-34-36/h5-8,11-14,21-25,38H,1-4,9-10,15-16H2,(H,33,39)(H2,42,43,44)/t21-,22-,23-,24+,25+/m0/s1
• InChIKey: WNWZIONRRMAJQM-AMGAHSPLSA-N
• XLogP: 2.13
• TPSA: 178.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.59
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 176805737) is [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3C[C@@H](O)[C@H](n4ccnn4)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.

What is the InChIKey of [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

The InChIKey is WNWZIONRRMAJQM-AMGAHSPLSA-N. The full InChI is InChI=1S/C29H33F2N6O7P/c30-29(31,45(42,43)44)20-8-7-17-5-6-18(13-19(17)14-20)26(39)33-22-4-2-1-3-21-9-10-23(37(21)27(22)40)28(41)35-15-24(25(38)16-35)36-12-11-32-34-36/h5-8,11-14,21-25,38H,1-4,9-10,15-16H2,(H,33,39)(H2,42,43,44)/t21-,22-,23-,24+,25+/m0/s1.

What are the key properties of [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

[[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 646.59 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176805737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).