(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C16H29N5O4 — CID 46850017

About (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46850017) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 46850017
• Molecular Formula: C16H29N5O4
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.22
• IUPAC Name: (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)C(=O)NN
• InChI: InChI=1S/C16H29N5O4/c1-4-5-7-12(14(23)20-17)19-15(24)13-8-6-9-21(13)16(25)10(2)18-11(3)22/h10,12-13H,4-9,17H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)/t10-,12-,13-/m0/s1
• InChIKey: YLJWZWOVFLHWGN-DRZSPHRISA-N
• XLogP: -0.83
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 46850017) is (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)C(=O)NN.

What is the InChIKey of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is YLJWZWOVFLHWGN-DRZSPHRISA-N. The full InChI is InChI=1S/C16H29N5O4/c1-4-5-7-12(14(23)20-17)19-15(24)13-8-6-9-21(13)16(25)10(2)18-11(3)22/h10,12-13H,4-9,17H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)/t10-,12-,13-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 355.44 g/mol, XLogP of -0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-acetamidopropanoyl]-N-[(2S)-1-hydrazinyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46850017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).