5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C28H37N5O6 — CID 146257285

About 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 146257285) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 146257285
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NC(CCC(=O)O)C(N)=O
• InChI: InChI=1S/C28H37N5O6/c29-15-4-3-11-22(27(38)31-21(26(30)37)13-14-25(35)36)32-28(39)23-12-6-16-33(23)24(34)17-19-9-5-8-18-7-1-2-10-20(18)19/h1-2,5,7-10,21-23H,3-4,6,11-17,29H2,(H2,30,37)(H,31,38)(H,32,39)(H,35,36)/t21?,22?,23-/m0/s1
• InChIKey: FWYFNEHNSQFPHN-VNXZQDSDSA-N
• XLogP: 0.82
• TPSA: 184.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 146257285) is 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NC(CCC(=O)O)C(N)=O.

What is the InChIKey of 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FWYFNEHNSQFPHN-VNXZQDSDSA-N. The full InChI is InChI=1S/C28H37N5O6/c29-15-4-3-11-22(27(38)31-21(26(30)37)13-14-25(35)36)32-28(39)23-12-6-16-33(23)24(34)17-19-9-5-8-18-7-1-2-10-20(18)19/h1-2,5,7-10,21-23H,3-4,6,11-17,29H2,(H2,30,37)(H,31,38)(H,32,39)(H,35,36)/t21?,22?,23-/m0/s1.

What are the key properties of 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 539.63 g/mol, XLogP of 0.82, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146257285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).