(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C21H41N5O6 — CID 129449902

About (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 129449902) has the molecular formula C21H41N5O6 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 129449902
• Molecular Formula: C21H41N5O6
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.31
• IUPAC Name: (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)O
• InChI: InChI=1S/C21H41N5O6/c1-12(2)9-14(23)18(28)26-17(11-27)20(30)24-15(7-5-6-8-22)19(29)25-16(21(31)32)10-13(3)4/h12-17,27H,5-11,22-23H2,1-4H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t14-,15+,16-,17+/m0/s1
• InChIKey: KEJKLBKXNJSXOW-VVLHAWIVSA-N
• XLogP: -0.93
• TPSA: 196.87 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	459.59
LogP ≤ 5	-0.93
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)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 129449902) is (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is KEJKLBKXNJSXOW-VVLHAWIVSA-N. The full InChI is InChI=1S/C21H41N5O6/c1-12(2)9-14(23)18(28)26-17(11-27)20(30)24-15(7-5-6-8-22)19(29)25-16(21(31)32)10-13(3)4/h12-17,27H,5-11,22-23H2,1-4H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32)/t14-,15+,16-,17+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 459.59 g/mol, XLogP of -0.93, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 129449902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).