(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid

C23H35N7O5 — CID 70536531

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70536531) has the molecular formula C23H35N7O5 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70536531
• Molecular Formula: C23H35N7O5
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.27
• IUPAC Name: (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NN=CNN/C=N/CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C23H35N7O5/c24-26-16-28-27-15-25-13-5-4-9-18(21(31)30-14-6-10-20(30)23(34)35)29-19(22(32)33)12-11-17-7-2-1-3-8-17/h1-3,7-8,15-16,18-20,29H,4-6,9-14,24H2,(H,25,27)(H,26,28)(H,32,33)(H,34,35)/t18-,19-,20-/m0/s1
• InChIKey: SFUXNCUCSOTLMM-UFYCRDLUSA-N
• XLogP: 0.30
• TPSA: 181.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 70536531) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid is NN=CNN/C=N/CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SFUXNCUCSOTLMM-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H35N7O5/c24-26-16-28-27-15-25-13-5-4-9-18(21(31)30-14-6-10-20(30)23(34)35)29-19(22(32)33)12-11-17-7-2-1-3-8-17/h1-3,7-8,15-16,18-20,29H,4-6,9-14,24H2,(H,25,27)(H,26,28)(H,32,33)(H,34,35)/t18-,19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 0.30, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70536531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).