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

C23H33N3O6 — CID 140576460

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

(2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 140576460) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140576460
• Molecular Formula: C23H33N3O6
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.24
• IUPAC Name: (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)[C@]1(C(=O)O)CCCN1C(=O)[C@H](CCCCN)N[C@@H](CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H33N3O6/c1-16(27)23(22(31)32)13-7-15-26(23)20(28)18(10-5-6-14-24)25-19(21(29)30)12-11-17-8-3-2-4-9-17/h2-4,8-9,18-19,25H,5-7,10-15,24H2,1H3,(H,29,30)(H,31,32)/t18-,19-,23-/m0/s1
• InChIKey: LTPVCWAGYKMQAN-YDHSSHFGSA-N
• XLogP: 1.19
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 140576460) is (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CC(=O)[C@]1(C(=O)O)CCCN1C(=O)[C@H](CCCCN)N[C@@H](CCc1ccccc1)C(=O)O.

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

The InChIKey is LTPVCWAGYKMQAN-YDHSSHFGSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-16(27)23(22(31)32)13-7-15-26(23)20(28)18(10-5-6-14-24)25-19(21(29)30)12-11-17-8-3-2-4-9-17/h2-4,8-9,18-19,25H,5-7,10-15,24H2,1H3,(H,29,30)(H,31,32)/t18-,19-,23-/m0/s1.

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

(2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 1.19, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140576460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).