(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C28H44N6O8 — CID 175891232

About (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 175891232) has the molecular formula C28H44N6O8 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 175891232
• Molecular Formula: C28H44N6O8
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.32
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C28H44N6O8/c1-17(2)14-19(30)25(38)34-22(15-18-8-4-3-5-9-18)26(39)31-16-23(35)32-20(11-12-24(36)37)27(40)33-21(28(41)42)10-6-7-13-29/h3-5,8-9,17,19-22H,6-7,10-16,29-30H2,1-2H3,(H,31,39)(H,32,35)(H,33,40)(H,34,38)(H,36,37)(H,41,42)/t19-,20-,21-,22-/m0/s1
• InChIKey: SJKZKOGFNIEDFO-CMOCDZPBSA-N
• XLogP: -0.75
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 175891232) is (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is SJKZKOGFNIEDFO-CMOCDZPBSA-N. The full InChI is InChI=1S/C28H44N6O8/c1-17(2)14-19(30)25(38)34-22(15-18-8-4-3-5-9-18)26(39)31-16-23(35)32-20(11-12-24(36)37)27(40)33-21(28(41)42)10-6-7-13-29/h3-5,8-9,17,19-22H,6-7,10-16,29-30H2,1-2H3,(H,31,39)(H,32,35)(H,33,40)(H,34,38)(H,36,37)(H,41,42)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 592.69 g/mol, XLogP of -0.75, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 175891232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).