[[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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

C29H32F2N6O7P+ — CID 168980644

IUPAC[[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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
SMILESO=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3C/C(=[N+]4\C=CN=N4)[C@H](O)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C29H31F2N6O7P/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/h5-8,11-14,21-23,25,38H,1-4,9-10,15-16H2,(H2-,33,39,42,43,44)/p+1/b36-24-/t21-,22-,23-,25+/m0/s1
InChIKeyJSSVYKAWXGICDR-AQDPOTJJSA-O
MW645.58 g/mol
LogP2.61
Rot. Bonds5

About [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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 168980644) has the molecular formula C29H32F2N6O7P+ and a molecular weight of 645.58 g/mol. Its IUPAC name is [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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 CID168980644
Molecular FormulaC29H32F2N6O7P+
Molecular Weight645.58 g/mol
Exact Mass645.20
IUPAC Name[[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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
SMILESO=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3C/C(=[N+]4\C=CN=N4)[C@H](O)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
InChIInChI=1S/C29H31F2N6O7P/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/h5-8,11-14,21-23,25,38H,1-4,9-10,15-16H2,(H2-,33,39,42,43,44)/p+1/b36-24-/t21-,22-,23-,25+/m0/s1
InChIKeyJSSVYKAWXGICDR-AQDPOTJJSA-O
XLogP2.61
TPSA175.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.58
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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 168980644) is [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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(=[N+]4\C=CN=N4)[C@H](O)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.
What is the InChIKey of [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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 JSSVYKAWXGICDR-AQDPOTJJSA-O. The full InChI is InChI=1S/C29H31F2N6O7P/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/h5-8,11-14,21-23,25,38H,1-4,9-10,15-16H2,(H2-,33,39,42,43,44)/p+1/b36-24-/t21-,22-,23-,25+/m0/s1.
What are the key properties of [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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 645.58 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(3S,6S,10aS)-3-[(3R,4Z)-3-hydroxy-4-(triazol-1-ium-1-ylidene)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 168980644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).