[2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)

C31H33N6NiO3+ — CID 140747013

About [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)

[2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+) (PubChem CID 140747013) has the molecular formula C31H33N6NiO3+ and a molecular weight of 596.34 g/mol. Its IUPAC name is [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+).

Molecular Properties

• Compound Name: [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)
• PubChem CID: 140747013
• Molecular Formula: C31H33N6NiO3+
• Molecular Weight: 596.34 g/mol
• Exact Mass: 595.20
• IUPAC Name: [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)
• SMILES: [N-]=[N+]=NCCCC[C@H](/N=C(\c1ccccc1)c1ccccc1[N-]C(=O)[C@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni+2]
• InChI: InChI=1S/C31H34N6O3.Ni/c32-36-33-20-10-9-18-27(31(39)40)34-29(24-14-5-2-6-15-24)25-16-7-8-17-26(25)35-30(38)28-19-11-21-37(28)22-23-12-3-1-4-13-23;/h1-8,12-17,27-28H,9-11,18-22H2,(H2,34,35,38,39,40);/q;+2/p-1/t27-,28+;/m0./s1
• InChIKey: ILHNRMUVEVSMLG-DUZWKJOOSA-M
• XLogP: 6.65
• TPSA: 132.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.34
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)?

The IUPAC name of [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+) (CID 140747013) is [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+).

What is the SMILES notation for [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)?

The canonical SMILES for [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+) is [N-]=[N+]=NCCCC[C@H](/N=C(\c1ccccc1)c1ccccc1[N-]C(=O)[C@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni+2].

What is the InChIKey of [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)?

The InChIKey is ILHNRMUVEVSMLG-DUZWKJOOSA-M. The full InChI is InChI=1S/C31H34N6O3.Ni/c32-36-33-20-10-9-18-27(31(39)40)34-29(24-14-5-2-6-15-24)25-16-7-8-17-26(25)35-30(38)28-19-11-21-37(28)22-23-12-3-1-4-13-23;/h1-8,12-17,27-28H,9-11,18-22H2,(H2,34,35,38,39,40);/q;+2/p-1/t27-,28+;/m0./s1.

What are the key properties of [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+)?

[2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+) has a molecular weight of 596.34 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-[(1S)-5-azido-1-carboxypentyl]-C-phenylcarbonimidoyl]phenyl]-[(2R)-1-benzylpyrrolidine-2-carbonyl]azanide;nickel(2+) is sourced from PubChem (CID 140747013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).