(2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C33H44N4O7 — CID 58726680

About (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726680) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58726680
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)NC(Cc1ccc(C)cc1)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C33H44N4O7/c1-4-33(3,36-28(38)25(34)13-8-9-20-44-31(42)24-11-6-5-7-12-24)32(43)35-26(21-23-17-15-22(2)16-18-23)29(39)37-19-10-14-27(37)30(40)41/h5-7,11-12,15-18,25-27H,4,8-10,13-14,19-21,34H2,1-3H3,(H,35,43)(H,36,38)(H,40,41)/t25-,26?,27+,33-/m0/s1
• InChIKey: VKTGDFFGQQORFN-FXAARSPNSA-N
• XLogP: 2.74
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 58726680) is (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)NC(Cc1ccc(C)cc1)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VKTGDFFGQQORFN-FXAARSPNSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-4-33(3,36-28(38)25(34)13-8-9-20-44-31(42)24-11-6-5-7-12-24)32(43)35-26(21-23-17-15-22(2)16-18-23)29(39)37-19-10-14-27(37)30(40)41/h5-7,11-12,15-18,25-27H,4,8-10,13-14,19-21,34H2,1-3H3,(H,35,43)(H,36,38)(H,40,41)/t25-,26?,27+,33-/m0/s1.

What are the key properties of (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 608.74 g/mol, XLogP of 2.74, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).