(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C20H37N7O7 — CID 10184734

About (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 10184734) has the molecular formula C20H37N7O7 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 10184734
• Molecular Formula: C20H37N7O7
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.28
• IUPAC Name: (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C20H37N7O7/c1-11(2)7-14(20(33)34)27-17(30)10-25-19(32)13(5-3-4-6-21)26-16(29)9-24-18(31)12(22)8-15(23)28/h11-14H,3-10,21-22H2,1-2H3,(H2,23,28)(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,33,34)/t12-,13-,14-/m0/s1
• InChIKey: QGTMBUDSIAQLOD-IHRRRGAJSA-N
• XLogP: -3.35
• TPSA: 248.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	-3.35
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)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 10184734) is (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is QGTMBUDSIAQLOD-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H37N7O7/c1-11(2)7-14(20(33)34)27-17(30)10-25-19(32)13(5-3-4-6-21)26-16(29)9-24-18(31)12(22)8-15(23)28/h11-14H,3-10,21-22H2,1-2H3,(H2,23,28)(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,33,34)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 487.56 g/mol, XLogP of -3.35, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10184734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).