bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)

C44H42N4NiO10S2 — CID 135857407

About bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)

bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+) (PubChem CID 135857407) has the molecular formula C44H42N4NiO10S2 and a molecular weight of 909.67 g/mol. Its IUPAC name is bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+).

Molecular Properties

• Compound Name: bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)
• PubChem CID: 135857407
• Molecular Formula: C44H42N4NiO10S2
• Molecular Weight: 909.67 g/mol
• Exact Mass: 908.17
• IUPAC Name: bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)
• SMILES: COC(=O)[C@H]1C[C@@H](C(=O)OC)N(/C([S-])=N/C(=O)c2ccccc2)[C@H]1c1ccccc1.COC(=O)[C@H]1C[C@@H](C(=O)OC)N(/C([S-])=N\C(=O)c2ccccc2)[C@H]1c1ccccc1.[Ni+2]
• InChI: InChI=1S/2C22H22N2O5S.Ni/c2*1-28-20(26)16-13-17(21(27)29-2)24(18(16)14-9-5-3-6-10-14)22(30)23-19(25)15-11-7-4-8-12-15;/h2*3-12,16-18H,13H2,1-2H3,(H,23,25,30);/q;;+2/p-2/t2*16-,17-,18-;/m00./s1
• InChIKey: DUBCQRROLKCSTH-WUKKFQIASA-L
• XLogP: 5.01
• TPSA: 170.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)?

The IUPAC name of bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+) (CID 135857407) is bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+).

What is the SMILES notation for bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)?

The canonical SMILES for bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+) is COC(=O)[C@H]1C[C@@H](C(=O)OC)N(/C([S-])=N/C(=O)c2ccccc2)[C@H]1c1ccccc1.COC(=O)[C@H]1C[C@@H](C(=O)OC)N(/C([S-])=N\C(=O)c2ccccc2)[C@H]1c1ccccc1.[Ni+2].

What is the InChIKey of bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)?

The InChIKey is DUBCQRROLKCSTH-WUKKFQIASA-L. The full InChI is InChI=1S/2C22H22N2O5S.Ni/c2*1-28-20(26)16-13-17(21(27)29-2)24(18(16)14-9-5-3-6-10-14)22(30)23-19(25)15-11-7-4-8-12-15;/h2*3-12,16-18H,13H2,1-2H3,(H,23,25,30);/q;;+2/p-2/t2*16-,17-,18-;/m00./s1.

What are the key properties of bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)?

bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+) has a molecular weight of 909.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+) is sourced from PubChem (CID 135857407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).