(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C20H38N6O7 — CID 46940339

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 46940339) has the molecular formula C20H38N6O7 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 46940339
• Molecular Formula: C20H38N6O7
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H38N6O7/c1-11(2)9-14(20(32)33)25-19(31)15(10-27)26-18(30)13(5-3-4-8-21)24-17(29)12(22)6-7-16(23)28/h11-15,27H,3-10,21-22H2,1-2H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)/t12-,13-,14-,15-/m0/s1
• InChIKey: UWQKVTIGXYDYTO-AJNGGQMLSA-N
• XLogP: -2.71
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	-2.71
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-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 46940339) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is UWQKVTIGXYDYTO-AJNGGQMLSA-N. The full InChI is InChI=1S/C20H38N6O7/c1-11(2)9-14(20(32)33)25-19(31)15(10-27)26-18(30)13(5-3-4-8-21)24-17(29)12(22)6-7-16(23)28/h11-15,27H,3-10,21-22H2,1-2H3,(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 474.56 g/mol, XLogP of -2.71, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46940339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).