carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C46H48FN3O10 — CID 160737299

About carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 160737299) has the molecular formula C46H48FN3O10 and a molecular weight of 821.90 g/mol. Its IUPAC name is carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 160737299
• Molecular Formula: C46H48FN3O10
• Molecular Weight: 821.90 g/mol
• Exact Mass: 821.33
• IUPAC Name: carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C[N+]3(C)CC[C@@H](CC(=O)c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4F)C3)[C@H](C)[C@H]12.[CH3-]
• InChI: InChI=1S/C45H45FN3O10.CH3/c1-27-35(41(47-40(27)38(28(2)50)43(47)52)45(54)59-44(53)32-14-16-33(17-15-32)48(55)56)24-49(3)21-20-31(23-49)22-36(51)34-18-19-37(57-25-29-10-6-4-7-11-29)42(39(34)46)58-26-30-12-8-5-9-13-30;/h4-19,27-28,31,38,40,50H,20-26H2,1-3H3;1H3/q+1;-1/t27-,28+,31-,38+,40+,49?;/m0./s1
• InChIKey: RVCXITOOLDFOLM-BILTYJCCSA-N
• XLogP: 6.88
• TPSA: 162.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.90
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 160737299) is carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C[N+]3(C)CC[C@@H](CC(=O)c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4F)C3)[C@H](C)[C@H]12.[CH3-].

What is the InChIKey of carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RVCXITOOLDFOLM-BILTYJCCSA-N. The full InChI is InChI=1S/C45H45FN3O10.CH3/c1-27-35(41(47-40(27)38(28(2)50)43(47)52)45(54)59-44(53)32-14-16-33(17-15-32)48(55)56)24-49(3)21-20-31(23-49)22-36(51)34-18-19-37(57-25-29-10-6-4-7-11-29)42(39(34)46)58-26-30-12-8-5-9-13-30;/h4-19,27-28,31,38,40,50H,20-26H2,1-3H3;1H3/q+1;-1/t27-,28+,31-,38+,40+,49?;/m0./s1.

What are the key properties of carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 821.90 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 160737299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).