(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C20H31N5O5 — CID 145457194

About (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 145457194) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 145457194
• Molecular Formula: C20H31N5O5
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.23
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H31N5O5/c21-11-5-4-8-16(20(29)30)25-19(28)15(9-10-17(23)26)24-18(27)14(22)12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H2,23,26)(H,24,27)(H,25,28)(H,29,30)/t14-,15-,16-/m0/s1
• InChIKey: WYPVCIACUMJRIB-JYJNAYRXSA-N
• XLogP: -0.99
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 145457194) is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is WYPVCIACUMJRIB-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H31N5O5/c21-11-5-4-8-16(20(29)30)25-19(28)15(9-10-17(23)26)24-18(27)14(22)12-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12,21-22H2,(H2,23,26)(H,24,27)(H,25,28)(H,29,30)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 421.50 g/mol, XLogP of -0.99, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 145457194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).