6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid

C26H39N7O10 — CID 22352945

About 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 22352945) has the molecular formula C26H39N7O10 and a molecular weight of 609.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 22352945
• Molecular Formula: C26H39N7O10
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.28
• IUPAC Name: 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C26H39N7O10/c27-10-2-1-3-17(26(42)43)31-21(36)13-30-24(40)19(12-22(37)38)33-25(41)18(11-14-4-6-15(34)7-5-14)32-23(39)16(28)8-9-20(29)35/h4-7,16-19,34H,1-3,8-13,27-28H2,(H2,29,35)(H,30,40)(H,31,36)(H,32,39)(H,33,41)(H,37,38)(H,42,43)
• InChIKey: UQJHUEJEHVULQR-UHFFFAOYSA-N
• XLogP: -3.21
• TPSA: 306.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid (CID 22352945) is 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is UQJHUEJEHVULQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O10/c27-10-2-1-3-17(26(42)43)31-21(36)13-30-24(40)19(12-22(37)38)33-25(41)18(11-14-4-6-15(34)7-5-14)32-23(39)16(28)8-9-20(29)35/h4-7,16-19,34H,1-3,8-13,27-28H2,(H2,29,35)(H,30,40)(H,31,36)(H,32,39)(H,33,41)(H,37,38)(H,42,43).

What are the key properties of 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 609.64 g/mol, XLogP of -3.21, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 22352945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).