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

C19H36N6O7 — CID 162358421

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

2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 162358421) has the molecular formula C19H36N6O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 162358421
• Molecular Formula: C19H36N6O7
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.26
• IUPAC Name: 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H36N6O7/c1-11(2)7-14(25-17(30)12(21)10-26)19(32)24-13(5-3-4-6-20)18(31)23-8-15(27)22-9-16(28)29/h11-14,26H,3-10,20-21H2,1-2H3,(H,22,27)(H,23,31)(H,24,32)(H,25,30)(H,28,29)/t12-,13-,14+/m0/s1
• InChIKey: PVIUYUQLKDOWEB-MELADBBJSA-N
• XLogP: -3.23
• TPSA: 225.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	-3.23
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 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid (CID 162358421) is 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid.

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

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

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

The InChIKey is PVIUYUQLKDOWEB-MELADBBJSA-N. The full InChI is InChI=1S/C19H36N6O7/c1-11(2)7-14(25-17(30)12(21)10-26)19(32)24-13(5-3-4-6-20)18(31)23-8-15(27)22-9-16(28)29/h11-14,26H,3-10,20-21H2,1-2H3,(H,22,27)(H,23,31)(H,24,32)(H,25,30)(H,28,29)/t12-,13-,14+/m0/s1.

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

2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 460.53 g/mol, XLogP of -3.23, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 162358421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).