(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C27H41N4O6+ — CID 87920269

About (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 87920269) has the molecular formula C27H41N4O6+ and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 87920269
• Molecular Formula: C27H41N4O6+
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.30
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1(C)c2ccc(CC[C@H](N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)O)C(=O)O)cc2C(C)(C)[N+]1=O
• InChI: InChI=1S/C27H40N4O6/c1-26(2)18-12-10-17(16-19(18)27(3,4)31(26)37)11-13-21(24(33)34)29-20(8-5-6-14-28)23(32)30-15-7-9-22(30)25(35)36/h10,12,16,20-22,29H,5-9,11,13-15,28H2,1-4H3,(H-,33,34,35,36)/p+1/t20-,21-,22-/m0/s1
• InChIKey: OIAZJBHMHYOQIA-FKBYEOEOSA-O
• XLogP: 2.50
• TPSA: 153.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 87920269) is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CC1(C)c2ccc(CC[C@H](N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)O)C(=O)O)cc2C(C)(C)[N+]1=O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is OIAZJBHMHYOQIA-FKBYEOEOSA-O. The full InChI is InChI=1S/C27H40N4O6/c1-26(2)18-12-10-17(16-19(18)27(3,4)31(26)37)11-13-21(24(33)34)29-20(8-5-6-14-28)23(32)30-15-7-9-22(30)25(35)36/h10,12,16,20-22,29H,5-9,11,13-15,28H2,1-4H3,(H-,33,34,35,36)/p+1/t20-,21-,22-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 517.65 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87920269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).