(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C23H42F3N5O8 — CID 135397152

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 135397152) has the molecular formula C23H42F3N5O8 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 135397152
• Molecular Formula: C23H42F3N5O8
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.30
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H41N5O6.C2HF3O2/c1-12(2)9-16(25-18(28)14(23)11-27)20(30)26-17(10-13(3)4)19(29)24-15(21(31)32)7-5-6-8-22;3-2(4,5)1(6)7/h12-17,27H,5-11,22-23H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32);(H,6,7)/t14-,15-,16-,17-;/m0./s1
• InChIKey: JWXNBGPQLBWEQI-SITLLQIKSA-N
• XLogP: -0.30
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	-0.30
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-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 135397152) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JWXNBGPQLBWEQI-SITLLQIKSA-N. The full InChI is InChI=1S/C21H41N5O6.C2HF3O2/c1-12(2)9-16(25-18(28)14(23)11-27)20(30)26-17(10-13(3)4)19(29)24-15(21(31)32)7-5-6-8-22;3-2(4,5)1(6)7/h12-17,27H,5-11,22-23H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32);(H,6,7)/t14-,15-,16-,17-;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 573.61 g/mol, XLogP of -0.30, 16 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-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135397152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).