[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10054655) has the molecular formula C34H31FN3NiO4- and a molecular weight of 623.33 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

Compound Name	[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
PubChem CID	10054655
Molecular Formula	C34H31FN3NiO4-
Molecular Weight	623.33 g/mol
Exact Mass	622.17
IUPAC Name	[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
SMILES	O=C(O)[C@@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccc(F)cc1.[Ni]
InChI	InChI=1S/C34H32FN3O4.Ni/c35-26-19-17-25(18-20-26)32(39)31(34(41)42)37-30(24-12-5-2-6-13-24)27-14-7-8-15-28(27)36-33(40)29-16-9-21-38(29)22-23-10-3-1-4-11-23;/h1-8,10-15,17-20,29,31-32,39H,9,16,21-22H2,(H2,36,37,40,41,42);/p-1/t29-,31-,32-;/m0./s1
InChIKey	UUTPPZWOEGWLSB-VUSKVTMVSA-M
XLogP	6.04
TPSA	104.30 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.33
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10054655) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is O=C(O)[C@@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccc(F)cc1.[Ni].

What is the InChIKey of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is UUTPPZWOEGWLSB-VUSKVTMVSA-M. The full InChI is InChI=1S/C34H32FN3O4.Ni/c35-26-19-17-25(18-20-26)32(39)31(34(41)42)37-30(24-12-5-2-6-13-24)27-14-7-8-15-28(27)36-33(40)29-16-9-21-38(29)22-23-10-3-1-4-11-23;/h1-8,10-15,17-20,29,31-32,39H,9,16,21-22H2,(H2,36,37,40,41,42);/p-1/t29-,31-,32-;/m0./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 623.33 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10054655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).