(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C20H38N6O6 — CID 175946910

About (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 175946910) has the molecular formula C20H38N6O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 175946910
• Molecular Formula: C20H38N6O6
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.29
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C20H38N6O6/c1-4-11(2)16(23)19(30)24-12(3)17(28)25-13(8-9-15(22)27)18(29)26-14(20(31)32)7-5-6-10-21/h11-14,16H,4-10,21,23H2,1-3H3,(H2,22,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t11-,12-,13-,14-,16-/m0/s1
• InChIKey: JTSRWPLNJXAUSI-YGJAXBLXSA-N
• XLogP: -1.69
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	7
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 (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 175946910) is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is JTSRWPLNJXAUSI-YGJAXBLXSA-N. The full InChI is InChI=1S/C20H38N6O6/c1-4-11(2)16(23)19(30)24-12(3)17(28)25-13(8-9-15(22)27)18(29)26-14(20(31)32)7-5-6-10-21/h11-14,16H,4-10,21,23H2,1-3H3,(H2,22,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t11-,12-,13-,14-,16-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 458.56 g/mol, XLogP of -1.69, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 175946910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).